4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide

C32H27FN6O3 — CID 11706757

About 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide

4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide (PubChem CID 11706757) has the molecular formula C32H27FN6O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide.

Molecular Properties

• Compound Name: 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide
• PubChem CID: 11706757
• Molecular Formula: C32H27FN6O3
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide
• SMILES: Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CC(=O)N(CC#N)c2cccc(F)c21
• InChI: InChI=1S/C32H27FN6O3/c1-21-16-22(31(41)38-19-25-7-5-14-36(25)18-24-6-2-3-9-27(24)38)11-12-23(21)17-35-32(42)39-20-29(40)37(15-13-34)28-10-4-8-26(33)30(28)39/h2-12,14,16H,15,17-20H2,1H3,(H,35,42)
• InChIKey: QYCNNJCTHIQWOH-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 101.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide?

The IUPAC name of 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide (CID 11706757) is 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide.

What is the SMILES notation for 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide?

The canonical SMILES for 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide is Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CC(=O)N(CC#N)c2cccc(F)c21.

What is the InChIKey of 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide?

The InChIKey is QYCNNJCTHIQWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O3/c1-21-16-22(31(41)38-19-25-7-5-14-36(25)18-24-6-2-3-9-27(24)38)11-12-23(21)17-35-32(42)39-20-29(40)37(15-13-34)28-10-4-8-26(33)30(28)39/h2-12,14,16H,15,17-20H2,1H3,(H,35,42).

What are the key properties of 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide?

4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide is sourced from PubChem (CID 11706757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).