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

C33H28N2O3 — CID 30075333

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

(6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 30075333) has the molecular formula C33H28N2O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is (6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 30075333
• Molecular Formula: C33H28N2O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.21
• IUPAC Name: (6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1
• InChI: 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/h2-18,25,32,34-35H,19-20H2,1H3/t25-,32-/m1/s1
• InChIKey: OPCHRDGCKYESHK-NLGDKJDOSA-N
• XLogP: 6.91
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 30075333) is (6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1.

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

The InChIKey is OPCHRDGCKYESHK-NLGDKJDOSA-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/h2-18,25,32,34-35H,19-20H2,1H3/t25-,32-/m1/s1.

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

(6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 500.60 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 30075333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).