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

C24H21N5O4 — CID 72948860

IUPAC1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCC(C)Cc1nc2cc3c(cc2[nH]c1=O)nc(-c1ccc([N+](=O)[O-])o1)n3Cc1ccccc1
InChIInChI=1S/C24H21N5O4/c1-14(2)10-19-24(30)27-16-11-18-20(12-17(16)25-19)28(13-15-6-4-3-5-7-15)23(26-18)21-8-9-22(33-21)29(31)32/h3-9,11-12,14H,10,13H2,1-2H3,(H,27,30)
InChIKeyHXSOLHRSTGYZIS-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.69
Rot. Bonds6

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

1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 72948860) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
PubChem CID72948860
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCC(C)Cc1nc2cc3c(cc2[nH]c1=O)nc(-c1ccc([N+](=O)[O-])o1)n3Cc1ccccc1
InChIInChI=1S/C24H21N5O4/c1-14(2)10-19-24(30)27-16-11-18-20(12-17(16)25-19)28(13-15-6-4-3-5-7-15)23(26-18)21-8-9-22(33-21)29(31)32/h3-9,11-12,14H,10,13H2,1-2H3,(H,27,30)
InChIKeyHXSOLHRSTGYZIS-UHFFFAOYSA-N
XLogP4.69
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 72948860) is 1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is CC(C)Cc1nc2cc3c(cc2[nH]c1=O)nc(-c1ccc([N+](=O)[O-])o1)n3Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The InChIKey is HXSOLHRSTGYZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-14(2)10-19-24(30)27-16-11-18-20(12-17(16)25-19)28(13-15-6-4-3-5-7-15)23(26-18)21-8-9-22(33-21)29(31)32/h3-9,11-12,14H,10,13H2,1-2H3,(H,27,30).
What are the key properties of 1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 443.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 72948860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).