(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one

Base Information

Chemical Name:(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one
CAS No.:131614-47-6
Molecular Formula:C₂₅H₂₇F₃N₂O₄
Molecular Weight:476.496
Hs Code.:
DSSTox Substance ID:DTXSID601100992
Nikkaji Number:J456.942C
ChEMBL ID:CHEMBL2110191

Synonyms:(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one;CHEMBL2110191;SCHEMBL20328157;LMMFNPFUDYQJEK-HFJQGTKSSA-N;DTXSID601100992;131614-47-6;2H-1-Benzazepin-2-one, 3-(acetyloxy)-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-1-(2-pyrrolidinylmethyl)-6-(trifluoromethyl)-, [3R-[1(R*),3alpha,4alpha]]-

Suppliers and Price of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 0 raw suppliers

Chemical Property of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one

Chemical Property:

XLogP3:4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:6
Exact Mass:476.19229183
Heavy Atom Count:34
Complexity:725

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(=O)OC1C(CC2=C(C=CC=C2N(C1=O)CC3CCCN3)C(F)(F)F)C4=CC=C(C=C4)OC
Isomeric SMILES:CC(=O)O[C@@H]1[C@@H](CC2=C(C=CC=C2N(C1=O)C[C@H]3CCCN3)C(F)(F)F)C4=CC=C(C=C4)OC

Technology Process of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one

There total 8 articles about (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

: 128510-26-9
(R)-2-[(3R,4S)-3-Acetoxy-4-(4-methoxy-phenyl)-2-oxo-6-trifluoromethyl-2,3,4,5-tetrahydro-benzo[b]azepin-1-ylmethyl]-pyrrolidine-1-carboxylic acid benzyl ester

: 131614-47-6
Acetic acid (3R,4S)-4-(4-methoxy-phenyl)-2-oxo-1-(R)-1-pyrrolidin-2-ylmethyl-6-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester

Guidance literature:: With hydrogen; trifluoroacetic acid; palladium hydroxide - carbon; In ethyl acetate; for 1h; under 760 Torr;
DOI:10.1021/jm00082a018

Reference yield:

: 111688-58-5
(3S,4S-trans)-3-carboxy-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-6-(trifluoromethyl)-2H-1-benzazepin-2-one (S)-α-methylbenzylamine salt

: 131614-47-6
Acetic acid (3R,4S)-4-(4-methoxy-phenyl)-2-oxo-1-(R)-1-pyrrolidin-2-ylmethyl-6-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester

Guidance literature:: Multi-step reaction with 6 steps

1: 97 percent / KHCO₃ / dimethylformamide / 5.17 h / 0 - 20 °C

2: 1.) potassium hexamethyldisilazide, 2.) O₂, P(OEt)3 / 1.) THF, -70 deg C, 1 h, 2.) THF, 0 deg C, 2 h

3: 66 percent / LiI, H₂O / pyridine / 2 h / Heating

4: Cs₂CO₃ / dimethylformamide / 28 h / 50 °C

5: ethyl acetate / 22 h / 70 °C

6: H₂, TFA / 20percent Pd(OH)2/C (Pearlman's catalyst) / ethyl acetate / 1 h / 760 Torr

With water; hydrogen; oxygen; potassium hexamethylsilazane; potassium hydrogencarbonate; caesium carbonate; trifluoroacetic acid; lithium iodide; triethyl phosphite; palladium hydroxide - carbon; In pyridine; ethyl acetate; N,N-dimethyl-formamide;
DOI:10.1021/jm00082a018

Reference yield:

: 72597-18-3
(2R)-(+)-phenylmethyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate

: 131614-47-6
Acetic acid (3R,4S)-4-(4-methoxy-phenyl)-2-oxo-1-(R)-1-pyrrolidin-2-ylmethyl-6-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester

Guidance literature:: Multi-step reaction with 4 steps

1: pyridine / 20 h / Ambient temperature

2: Cs₂CO₃ / dimethylformamide / 28 h / 50 °C

3: ethyl acetate / 22 h / 70 °C

4: H₂, TFA / 20percent Pd(OH)2/C (Pearlman's catalyst) / ethyl acetate / 1 h / 760 Torr

With pyridine; hydrogen; caesium carbonate; trifluoroacetic acid; palladium hydroxide - carbon; In ethyl acetate; N,N-dimethyl-formamide;
DOI:10.1021/jm00082a018