(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H25N3O5 — CID 1264481

About (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1264481) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1264481
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C27H25N3O5/c1-15-7-9-16(10-8-15)17-11-21-25(23(31)13-17)26(29-20-6-4-3-5-19(20)28-21)18-12-22(30(33)34)27(32)24(14-18)35-2/h3-10,12,14,17,26,28-29,32H,11,13H2,1-2H3/t17-,26+/m0/s1
• InChIKey: AMKBJFQNGDZPIJ-MRDQGFSESA-N
• XLogP: 5.60
• TPSA: 113.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1264481) is (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O.

What is the InChIKey of (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is AMKBJFQNGDZPIJ-MRDQGFSESA-N. The full InChI is InChI=1S/C27H25N3O5/c1-15-7-9-16(10-8-15)17-11-21-25(23(31)13-17)26(29-20-6-4-3-5-19(20)28-21)18-12-22(30(33)34)27(32)24(14-18)35-2/h3-10,12,14,17,26,28-29,32H,11,13H2,1-2H3/t17-,26+/m0/s1.

What are the key properties of (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 471.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1264481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).