5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C33H27N3O5 — CID 4616967

About 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4616967) has the molecular formula C33H27N3O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 4616967
• Molecular Formula: C33H27N3O5
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.20
• IUPAC Name: 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(C2C3=C(CC(c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C33H27N3O5/c1-41-26-16-14-21(15-17-26)32-31-28(19-24(20-30(31)37)23-10-7-11-25(18-23)36(39)40)34-27-12-5-6-13-29(27)35(32)33(38)22-8-3-2-4-9-22/h2-18,24,32,34H,19-20H2,1H3
• InChIKey: WNQZKLOIWQPZNA-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
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 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 4616967) is 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2C3=C(CC(c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1.

What is the InChIKey of 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is WNQZKLOIWQPZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O5/c1-41-26-16-14-21(15-17-26)32-31-28(19-24(20-30(31)37)23-10-7-11-25(18-23)36(39)40)34-27-12-5-6-13-29(27)35(32)33(38)22-8-3-2-4-9-22/h2-18,24,32,34H,19-20H2,1H3.

What are the key properties of 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 545.60 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzoyl-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4616967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).