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

C27H25N3O4 — CID 1123131

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

(6S,9R)-9-(4-methoxyphenyl)-6-(4-methyl-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1123131) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is (6S,9R)-9-(4-methoxyphenyl)-6-(4-methyl-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9R)-9-(4-methoxyphenyl)-6-(4-methyl-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1123131
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: (6S,9R)-9-(4-methoxyphenyl)-6-(4-methyl-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C27H25N3O4/c1-16-7-8-18(14-24(16)30(32)33)27-26-23(28-21-5-3-4-6-22(21)29-27)13-19(15-25(26)31)17-9-11-20(34-2)12-10-17/h3-12,14,19,27-29H,13,15H2,1-2H3/t19-,27+/m1/s1
• InChIKey: KXOFSJXBEJOGMY-WINIVTDRSA-N
• XLogP: 5.89
• TPSA: 93.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (6S,9R)-9-(4-methoxyphenyl)-6-(4-methyl-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1123131) is (6S,9R)-9-(4-methoxyphenyl)-6-(4-methyl-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9R)-9-(4-methoxyphenyl)-6-(4-methyl-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1.

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

The InChIKey is KXOFSJXBEJOGMY-WINIVTDRSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-16-7-8-18(14-24(16)30(32)33)27-26-23(28-21-5-3-4-6-22(21)29-27)13-19(15-25(26)31)17-9-11-20(34-2)12-10-17/h3-12,14,19,27-29H,13,15H2,1-2H3/t19-,27+/m1/s1.

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

(6S,9R)-9-(4-methoxyphenyl)-6-(4-methyl-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 455.51 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-9-(4-methoxyphenyl)-6-(4-methyl-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1123131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).