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

C26H23N3O3 — CID 1299867

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

(6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1299867) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1299867
• Molecular Formula: C26H23N3O3
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.17
• IUPAC Name: (6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C26H23N3O3/c1-16-9-11-17(12-10-16)19-14-23-25(24(30)15-19)26(18-5-4-6-20(13-18)29(31)32)28-22-8-3-2-7-21(22)27-23/h2-13,19,26-28H,14-15H2,1H3/t19-,26-/m1/s1
• InChIKey: BHOVGMRNGZGRNQ-NIYFSFCBSA-N
• XLogP: 5.88
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1299867) is (6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is BHOVGMRNGZGRNQ-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-16-9-11-17(12-10-16)19-14-23-25(24(30)15-19)26(18-5-4-6-20(13-18)29(31)32)28-22-8-3-2-7-21(22)27-23/h2-13,19,26-28H,14-15H2,1H3/t19-,26-/m1/s1.

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

(6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 425.49 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1299867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).