9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H20FN3O3 — CID 17064635

About 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064635) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17064635
• Molecular Formula: C25H20FN3O3
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.15
• IUPAC Name: 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccccc1[N+](=O)[O-])Nc1ccccc1N2
• InChI: InChI=1S/C25H20FN3O3/c26-17-11-9-15(10-12-17)16-13-21-24(23(30)14-16)25(18-5-1-4-8-22(18)29(31)32)28-20-7-3-2-6-19(20)27-21/h1-12,16,25,27-28H,13-14H2
• InChIKey: FQQJTOGKYRPJBR-UHFFFAOYSA-N
• XLogP: 5.71
• 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	429.45
LogP ≤ 5	5.71
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 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064635) is 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccccc1[N+](=O)[O-])Nc1ccccc1N2.

What is the InChIKey of 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is FQQJTOGKYRPJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3/c26-17-11-9-15(10-12-17)16-13-21-24(23(30)14-16)25(18-5-1-4-8-22(18)29(31)32)28-20-7-3-2-6-19(20)27-21/h1-12,16,25,27-28H,13-14H2.

What are the key properties of 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 429.45 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).