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

C27H25N3O6 — CID 2884959

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

9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2884959) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2884959
• Molecular Formula: C27H25N3O6
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.17
• IUPAC Name: 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(O)c([N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C27H25N3O6/c1-35-24-10-8-15(14-25(24)36-2)17-11-20-26(23(32)13-17)27(29-19-6-4-3-5-18(19)28-20)16-7-9-22(31)21(12-16)30(33)34/h3-10,12,14,17,27-29,31H,11,13H2,1-2H3
• InChIKey: AWXFXQWURIPOFP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 122.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2884959) is 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(O)c([N+](=O)[O-])c2)cc1OC.

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

The InChIKey is AWXFXQWURIPOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-35-24-10-8-15(14-25(24)36-2)17-11-20-26(23(32)13-17)27(29-19-6-4-3-5-18(19)28-20)16-7-9-22(31)21(12-16)30(33)34/h3-10,12,14,17,27-29,31H,11,13H2,1-2H3.

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

9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 487.51 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2884959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).