(6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C33H28N2O4 — CID 41154108

About (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41154108) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 41154108
• Molecular Formula: C33H28N2O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.20
• IUPAC Name: (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O
• InChI: InChI=1S/C33H28N2O4/c1-39-30-19-22(13-15-28(30)36)32-31-27(17-24(18-29(31)37)20-8-4-2-5-9-20)34-26-16-23(12-14-25(26)35-32)33(38)21-10-6-3-7-11-21/h2-16,19,24,32,34-36H,17-18H2,1H3/t24-,32-/m0/s1
• InChIKey: UCZITECQZOFINN-BNHRFMORSA-N
• XLogP: 6.61
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41154108) is (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O.

What is the InChIKey of (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is UCZITECQZOFINN-BNHRFMORSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-39-30-19-22(13-15-28(30)36)32-31-27(17-24(18-29(31)37)20-8-4-2-5-9-20)34-26-16-23(12-14-25(26)35-32)33(38)21-10-6-3-7-11-21/h2-16,19,24,32,34-36H,17-18H2,1H3/t24-,32-/m0/s1.

What are the key properties of (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

(6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 516.60 g/mol, XLogP of 6.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41154108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).