CAS No.283173-50-2,8-FLUOR-2-{4-[(METHYLAMINO)METHYL]FENYL}-1,3,4,5-TETRAHYDRO-6HAZEPINO[5,4,3-CD]INDOOL-6-ON Suppliers

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Basic Information

Molecular Structure:
CAS No.:	283173-50-2
Name:	8-FLUOR-2-{4-[(METHYLAMINO)METHYL]FENYL}-1,3,4,5-TETRAHYDRO-6HAZEPINO[5,4,3-CD]INDOOL-6-ON
Article Data:	17

Formula:	C₁₉H₁₈FN₃O
Molecular Weight:	323.37
Synonyms:	6H-Azepino[5,4,3-cd]indol-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]- (9CI);8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one;8-fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one;
EINECS:	814-445-0
Density:	1.281 g/cm³
Boiling Point:	625.248 °C at 760 mmHg
Flash Point:	331.938 °C
PSA:	56.92000
LogP:	3.69900

Synthetic route

: C19H16FN3O

: 283173-50-2
Rucaparib

Conditions

Conditions	Yield
Stage #1: C19H16FN3O With sodium tetrahydroborate In ethanol for 1h; Stage #2: With sodium hydroxide In water at 10℃; for 2h;	90.83%
With palladium 10% on activated carbon; hydrogen for 12h; Reagent/catalyst;	84%
Multi-step reaction with 2 steps 1.1: sodium tetrahydroborate / methanol; tetrahydrofuran / 3 h / 0 - 20 °C / Large scale 1.2: 1 h / Large scale 1.3: 18 h / Large scale 2.1: sodium hydroxide / methanol; water; tetrahydrofuran / 18 h / 20 °C / Large scale View Scheme
Multi-step reaction with 2 steps 1.1: sodium tetrahydroborate; methanol / tetrahydrofuran / 2 h / 0 - 20 °C 1.2: 2 h 2.1: sodium hydroxide / water; methanol / 12 h / 0 - 5 °C View Scheme

: 880160-69-0
[4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-2-yl)-benzyl]-methyl-carbamic acid methyl ester

: 283173-50-2
Rucaparib

Conditions

Conditions	Yield
With hydrogen bromide; acetic acid at 20℃; for 12h;	89.7%
Stage #1: [4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-2-yl)-benzyl]-methyl-carbamic acid methyl ester With hydrogen bromide; acetic acid at 20℃; for 46h; Stage #2: With sodium hydroxide In water at 0 - 35℃; pH=10;	88%

: tert-butyl (4-(6-(tert-butyl)-8-fluoro-2-(4-methoxybenzyl)-1-oxo-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-5-yl)benzyl)(methyl)carbamate

: 283173-50-2
Rucaparib

Conditions

Conditions	Yield
With trifluoroacetic acid at 100℃; for 24h; Sealed tube;	88%

: C35H40FN3O4

: 283173-50-2
Rucaparib

Conditions

Conditions	Yield
With diphenylether; trifluoroacetic acid at 100℃; for 24h;	88%

: C27H24FN3O3

: 283173-50-2
Rucaparib

Conditions

Conditions	Yield
With palladium on activated charcoal; hydrogen In ethanol; ethyl acetate at 20℃; for 2h;	87.4%

: 4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-aza-[5,4,3-cd]indol-2-yl)benzyl(methyl)benzyl amine

: 283173-50-2
Rucaparib

Conditions

Conditions	Yield
With palladium on activated charcoal; hydrogen In tetrahydrofuran; ethanol at 20℃; for 2h;	86.8%

: 773059-19-1
8-fluoro-2-((4-methylaminomethyl)phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one hydrochloride

: 283173-50-2
Rucaparib

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 18h; Large scale;	84%

: 283173-84-2
4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde

: 74-89-5
methylamine

: 283173-50-2
Rucaparib

Conditions

Conditions	Yield
Stage #1: 4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde; methylamine In methanol at 20℃; for 2h; Stage #2: With sodium tetrahydroborate In tetrahydrofuran; methanol at 0 - 20℃;	66%

: 283173-84-2
4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde

: 283172-68-9
2-phenyl-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-6-one

: 283173-50-2
Rucaparib

Conditions

Conditions	Yield
With methylamine

: 283173-84-2
4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde

: 283173-50-2
Rucaparib

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogenchloride; sodium cyanoborohydride / methanol; water; tetrahydrofuran; ethanol / Large scale 2: sodium hydroxide / methanol; water; tetrahydrofuran / 18 h / 20 °C / Large scale View Scheme
Multi-step reaction with 3 steps 1.1: methanol; tetrahydrofuran; ethanol / 2 h / Large scale 2.1: sodium tetrahydroborate / methanol; tetrahydrofuran / 3 h / 0 - 20 °C / Large scale 2.2: 1 h / Large scale 2.3: 18 h / Large scale 3.1: sodium hydroxide / methanol; water; tetrahydrofuran / 18 h / 20 °C / Large scale View Scheme
Multi-step reaction with 3 steps 1.1: methanol; tetrahydrofuran / 2 h / 0 - 20 °C 2.1: sodium tetrahydroborate; methanol / tetrahydrofuran / 2 h / 0 - 20 °C 2.2: 2 h 3.1: sodium hydroxide / water; methanol / 12 h / 0 - 5 °C View Scheme
Multi-step reaction with 2 steps 1.1: toluene-4-sulfonic acid / ethanol / 2 h / 10 °C 2.1: sodium tetrahydroborate / ethanol / 1 h 2.2: 2 h / 10 °C View Scheme

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Specification

The CAS register number of 6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]- is 283173-50-2. It also can be called as 8-fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one and the systematic name about this chemical is 8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one. The molecular formula about this chemical is C₁₉H₁₈FN₃O and the molecular weight is 323.369823.

Physical properties about 6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]- are: (1)ACD/LogP: 3.80; (2)ACD/LogD (pH 7.4): 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 4; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 56.92 Å²; (11)Index of Refraction: 1.649; (12)Molar Refractivity: 91.911 cm³; (13)Molar Volume: 252.359 cm³; (14)Polarizability: 36.437x10^-24cm³; (15)Surface Tension: 52.168 dyne/cm; (16)Density: 1.281 g/cm³; (17)Flash Point: 331.938 °C; (18)Enthalpy of Vaporization: 92.573 kJ/mol; (19)Boiling Point: 625.248 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
(2)InChI: InChI=1/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
(3)InChIKey: HMABYWSNWIZPAG-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
(5)Std. InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N