2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one

C25H23N5O4 — CID 72948676

About 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one

2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 72948676) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

• Compound Name: 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
• PubChem CID: 72948676
• Molecular Formula: C25H23N5O4
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.18
• IUPAC Name: 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
• SMILES: CC(C)c1nc2cc3c(cc2[nH]c1=O)nc(-c1ccc([N+](=O)[O-])o1)n3CCCc1ccccc1
• InChI: InChI=1S/C25H23N5O4/c1-15(2)23-25(31)28-17-13-19-20(14-18(17)26-23)29(12-6-9-16-7-4-3-5-8-16)24(27-19)21-10-11-22(34-21)30(32)33/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,28,31)
• InChIKey: KCEYQIRRQQYJSK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 119.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	5.20
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 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?

The IUPAC name of 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one (CID 72948676) is 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one.

What is the SMILES notation for 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?

The canonical SMILES for 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one is CC(C)c1nc2cc3c(cc2[nH]c1=O)nc(-c1ccc([N+](=O)[O-])o1)n3CCCc1ccccc1.

What is the InChIKey of 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?

The InChIKey is KCEYQIRRQQYJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-15(2)23-25(31)28-17-13-19-20(14-18(17)26-23)29(12-6-9-16-7-4-3-5-8-16)24(27-19)21-10-11-22(34-21)30(32)33/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,28,31).

What are the key properties of 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?

2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 457.49 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-nitrofuran-2-yl)-1-(3-phenylpropyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 72948676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).