2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1-(6-hydroxyhexyl)-3-(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-

Base Information

• Chemical Name: 2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1-(6-hydroxyhexyl)-3-(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
• CAS No.: 167824-57-9
• Molecular Formula: C₃₆H₄₂N₂O₄
• Molecular Weight: 566.74
• DSSTox Substance ID: DTXSID30168384
• Wikidata: Q83037978
• ChEMBL ID: CHEMBL431304
• Mol file: 167824-57-9.mol

Synonyms:CHEMBL431304;167824-57-9;2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1-(6-hydroxyhexyl)-3-(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-;DTXSID30168384;BDBM50289439;(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(6-hydroxy-hexyl)-3-naphthalen-2-ylmethyl-[1,3]diazepan-2-one;(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(6-hydroxyhexyl)-3-(2-naphthylmethyl)-1,3-diazepan-2-one

Chemical Property of 2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1-(6-hydroxyhexyl)-3-(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-

Chemical Property:

• Vapor Pressure: 1.12E-24mmHg at 25°C
• Boiling Point: 766°Cat760mmHg
• Flash Point: 417.1°C
• Density: 1.213g/cm³
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 566.31445783
• Heavy Atom Count: 42
• Complexity: 797

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CCCCCCO)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)O)O
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCCO)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)O)O

Technology Process of 2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1-(6-hydroxyhexyl)-3-(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-

There total 5 articles about 2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1-(6-hydroxyhexyl)-3-(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)- 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:

2-hexyloxy-tetrahydro-pyran (1927-63-5) → (4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(6-hydroxy-hexyl)-3-naphthalen-2-ylmethyl-[1,3]diazepan-2-one (167824-57-9)

Guidance literature:

Multi-step reaction with 4 steps

1: CBr₃, PPh₃

2: NaH / dimethylformamide

With carbon tetrabromide; sodium hydride; triphenylphosphine; In N,N-dimethyl-formamide;

DOI:10.1016/S0960-894X(97)00165-0

Reference yield:

2-[(6-bromohexyl)oxy]tetrahydro-2H-pyran (53963-10-3) → (4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(6-hydroxy-hexyl)-3-naphthalen-2-ylmethyl-[1,3]diazepan-2-one (167824-57-9)

Guidance literature:

Multi-step reaction with 3 steps

1: NaH / dimethylformamide

With sodium hydride; In N,N-dimethyl-formamide;

DOI:10.1016/S0960-894X(97)00165-0

Reference yield:

hexan-1-ol (111-27-3) → (4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(6-hydroxy-hexyl)-3-naphthalen-2-ylmethyl-[1,3]diazepan-2-one (167824-57-9)

Guidance literature:

Multi-step reaction with 5 steps

2: CBr₃, PPh₃

3: NaH / dimethylformamide

With carbon tetrabromide; sodium hydride; triphenylphosphine; In N,N-dimethyl-formamide;

DOI:10.1016/S0960-894X(97)00165-0

upstream raw materials:

2-hexyloxy-tetrahydro-pyran

2-[(6-bromohexyl)oxy]tetrahydro-2H-pyran

hexan-1-ol