(6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C33H28N2O3 — CID 2267651

IUPAC(6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C[C@H](c4ccccc4)CC(=O)[C@H]32)cc1
InChIInChI=1S/C33H28N2O3/c1-38-26-15-12-22(13-16-26)32-31-29(19-25(20-30(31)36)21-8-4-2-5-9-21)34-28-18-24(14-17-27(28)35-32)33(37)23-10-6-3-7-11-23/h2-19,25,31-32,34-35H,20H2,1H3/t25-,31-,32-/m0/s1
InChIKeySTJAZKBGUDLDPL-OATBXSGESA-N
MW500.60 g/mol
LogP6.76
Rot. Bonds5

About (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2267651) has the molecular formula C33H28N2O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2267651
Molecular FormulaC33H28N2O3
Molecular Weight500.60 g/mol
Exact Mass500.21
IUPAC Name(6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C[C@H](c4ccccc4)CC(=O)[C@H]32)cc1
InChIInChI=1S/C33H28N2O3/c1-38-26-15-12-22(13-16-26)32-31-29(19-25(20-30(31)36)21-8-4-2-5-9-21)34-28-18-24(14-17-27(28)35-32)33(37)23-10-6-3-7-11-23/h2-19,25,31-32,34-35H,20H2,1H3/t25-,31-,32-/m0/s1
InChIKeySTJAZKBGUDLDPL-OATBXSGESA-N
XLogP6.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4753199
6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4125351
6-(2,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4233055
(6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 30075333
(6S,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 30075330
(6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2278590
9-(3,4-dimethoxyphenyl)-6-pyridin-1-ium-4-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5235558
6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4750490
6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057220
5-benzoyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4748996
6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4145021
(6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2265891

Frequently Asked Questions

What is the IUPAC name of (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2267651) is (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C[C@H](c4ccccc4)CC(=O)[C@H]32)cc1.
What is the InChIKey of (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is STJAZKBGUDLDPL-OATBXSGESA-N. The full InChI is InChI=1S/C33H28N2O3/c1-38-26-15-12-22(13-16-26)32-31-29(19-25(20-30(31)36)21-8-4-2-5-9-21)34-28-18-24(14-17-27(28)35-32)33(37)23-10-6-3-7-11-23/h2-19,25,31-32,34-35H,20H2,1H3/t25-,31-,32-/m0/s1.
What are the key properties of (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 500.60 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2267651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).