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

C28H25N5O4 — CID 72949041

IUPAC7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESO=c1[nH]c2cc3nc(-c4ccc([N+](=O)[O-])o4)n(CCC4=CCCCC4)c3cc2nc1Cc1ccccc1
InChIInChI=1S/C28H25N5O4/c34-28-23(15-19-9-5-2-6-10-19)29-21-17-24-22(16-20(21)31-28)30-27(25-11-12-26(37-25)33(35)36)32(24)14-13-18-7-3-1-4-8-18/h2,5-7,9-12,16-17H,1,3-4,8,13-15H2,(H,31,34)
InChIKeyLFLCAAKKKCKBJY-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.92
Rot. Bonds7

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

7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 72949041) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
PubChem CID72949041
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESO=c1[nH]c2cc3nc(-c4ccc([N+](=O)[O-])o4)n(CCC4=CCCCC4)c3cc2nc1Cc1ccccc1
InChIInChI=1S/C28H25N5O4/c34-28-23(15-19-9-5-2-6-10-19)29-21-17-24-22(16-20(21)31-28)30-27(25-11-12-26(37-25)33(35)36)32(24)14-13-18-7-3-1-4-8-18/h2,5-7,9-12,16-17H,1,3-4,8,13-15H2,(H,31,34)
InChIKeyLFLCAAKKKCKBJY-UHFFFAOYSA-N
XLogP5.92
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]furan-2-carboxamide
CID 2975738
4-methoxy-N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]benzamide
CID 4891629
N-(1-(3-amino-3-oxopropyl)-5-(N-methylcyclohexanecarboxamido)-1H-benzo[d]imidazol-2-yl)furan-2-carboxamide
CID 44588739
N-[2-[5-(cyclohexanecarbonylamino)-1-methylbenzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 665880
N-(1-methyl-2-{2-[4-(4-methylphenyl)piperazin-1-yl]ethyl}-1H-benzimidazol-5-yl)furan-2-carboxamide
CID 667060
N-[2-[5-[(4-fluorobenzoyl)amino]-1-methylbenzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 2973573
N-[3-(1H-benzimidazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 2982958
N-[2-(5-{[(4-methoxyphenyl)carbonyl]amino}-1-methyl-1H-benzimidazol-2-yl)ethyl]furan-2-carboxamide
CID 3159386
N-(2-{1-methyl-5-[(phenylcarbonyl)amino]-1H-benzimidazol-2-yl}ethyl)furan-2-carboxamide
CID 4972167
4-[5-[3-ethyl-5-(5-methyl-2-furyl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide
CID 71455766
1-ethyl-2-(furan-2-yl)-6-N-(2-phenylethyl)benzimidazole-4,6-diamine
CID 168291693
2-[2-(5-methylfuran-2-yl)-1H-benzimidazol-5-yl]-1H-isoindole-1,3(2H)-dione
CID 665056

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 72949041) is 7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is O=c1[nH]c2cc3nc(-c4ccc([N+](=O)[O-])o4)n(CCC4=CCCCC4)c3cc2nc1Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The InChIKey is LFLCAAKKKCKBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c34-28-23(15-19-9-5-2-6-10-19)29-21-17-24-22(16-20(21)31-28)30-27(25-11-12-26(37-25)33(35)36)32(24)14-13-18-7-3-1-4-8-18/h2,5-7,9-12,16-17H,1,3-4,8,13-15H2,(H,31,34).
What are the key properties of 7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 495.54 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 72949041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).