N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide

C37H31FN4O6 — CID 118072093

About N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide

N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide (PubChem CID 118072093) has the molecular formula C37H31FN4O6 and a molecular weight of 646.68 g/mol. Its IUPAC name is N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide
• PubChem CID: 118072093
• Molecular Formula: C37H31FN4O6
• Molecular Weight: 646.68 g/mol
• Exact Mass: 646.22
• IUPAC Name: N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide
• SMILES: COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(CNC(=O)c4ccccc4O)Cc4cccc(F)c4)cc2NC3=O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C37H31FN4O6/c1-37(20-22-6-5-7-26(38)16-22,21-39-35(44)28-8-3-4-9-33(28)43)25-12-14-29-31(19-25)41-36(45)27-13-10-23(17-30(27)40-29)24-11-15-32(42(46)47)34(18-24)48-2/h3-19,40,43H,20-21H2,1-2H3,(H,39,44)(H,41,45)
• InChIKey: AMFILGXLTMEFRQ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 142.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?

The IUPAC name of N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide (CID 118072093) is N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?

The canonical SMILES for N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide is COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(CNC(=O)c4ccccc4O)Cc4cccc(F)c4)cc2NC3=O)ccc1[N+](=O)[O-].

What is the InChIKey of N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?

The InChIKey is AMFILGXLTMEFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN4O6/c1-37(20-22-6-5-7-26(38)16-22,21-39-35(44)28-8-3-4-9-33(28)43)25-12-14-29-31(19-25)41-36(45)27-13-10-23(17-30(27)40-29)24-11-15-32(42(46)47)34(18-24)48-2/h3-19,40,43H,20-21H2,1-2H3,(H,39,44)(H,41,45).

What are the key properties of N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?

N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide has a molecular weight of 646.68 g/mol, XLogP of 7.35, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 118072093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).