7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one

C26H23N5O4 — CID 86579166

About 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one

7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 86579166) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

• Compound Name: 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
• PubChem CID: 86579166
• Molecular Formula: C26H23N5O4
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.18
• IUPAC Name: 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
• SMILES: O=c1[nH]c2cc3nc(-c4ccc([N+](=O)[O-])o4)n(C4CCCCC4)c3cc2nc1Cc1ccccc1
• InChI: InChI=1S/C26H23N5O4/c32-26-21(13-16-7-3-1-4-8-16)27-19-15-22-20(14-18(19)29-26)28-25(23-11-12-24(35-23)31(33)34)30(22)17-9-5-2-6-10-17/h1,3-4,7-8,11-12,14-15,17H,2,5-6,9-10,13H2,(H,29,32)
• InChIKey: QXKQOMBASQAKAB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 119.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
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 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?

The IUPAC name of 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 86579166) is 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.

What is the SMILES notation for 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?

The canonical SMILES for 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is O=c1[nH]c2cc3nc(-c4ccc([N+](=O)[O-])o4)n(C4CCCCC4)c3cc2nc1Cc1ccccc1.

What is the InChIKey of 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?

The InChIKey is QXKQOMBASQAKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c32-26-21(13-16-7-3-1-4-8-16)27-19-15-22-20(14-18(19)29-26)28-25(23-11-12-24(35-23)31(33)34)30(22)17-9-5-2-6-10-17/h1,3-4,7-8,11-12,14-15,17H,2,5-6,9-10,13H2,(H,29,32).

What are the key properties of 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?

7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 469.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-1-cyclohexyl-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 86579166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).