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

C28H21N5O4 — CID 72948495

IUPAC1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESO=c1cnc2cc3c(cc2[nH]1)nc(-c1ccc([N+](=O)[O-])o1)n3CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21N5O4/c34-26-17-29-21-16-24-23(15-22(21)30-26)31-28(25-11-12-27(37-25)33(35)36)32(24)14-13-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,15-17,20H,13-14H2,(H,30,34)
InChIKeyYENHRTZRWIZGKX-UHFFFAOYSA-N
MW491.51 g/mol
LogP5.66
Rot. Bonds7

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

1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 72948495) has the molecular formula C28H21N5O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
PubChem CID72948495
Molecular FormulaC28H21N5O4
Molecular Weight491.51 g/mol
Exact Mass491.16
IUPAC Name1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESO=c1cnc2cc3c(cc2[nH]1)nc(-c1ccc([N+](=O)[O-])o1)n3CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21N5O4/c34-26-17-29-21-16-24-23(15-22(21)30-26)31-28(25-11-12-27(37-25)33(35)36)32(24)14-13-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,15-17,20H,13-14H2,(H,30,34)
InChIKeyYENHRTZRWIZGKX-UHFFFAOYSA-N
XLogP5.66
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.66
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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Related Compounds

1-ethyl-2-(furan-2-yl)-6-N-(2-phenylethyl)benzimidazole-4,6-diamine
CID 168291693
4-Amino-1-benzyl-2-[2-(5-phosphono)furanyl]benzimidazole
CID 44626845
4-Amino-1-(4-phenylbenzyl)-2-[2-(5-phosphono)furanyl]benzimidazole
CID 44626848
N-[2-(furan-2-yl)-6-piperidin-1-yl-3H-benzimidazol-5-yl]naphthalene-1-carboxamide
CID 71660206
1-(4-Fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitro-2-furyl)benzimidazol-5-yl]urea
CID 86577291
5-nitro-N-[4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)phenyl]furan-2-carboxamide
CID 162371924
N-[4-[7-(4-cyclopropylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5-nitrofuran-2-carboxamide
CID 162371925
CID 162371933
CID 162371933
N-[4-[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5-nitrofuran-2-carboxamide
CID 162371957
5-Nitro-2-(5-nitro-furan-2-yl)-1H-benzoimidazole
CID 623646
N-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-5-nitrofuran-2-carboxamide
CID 4144967
4-fluoro-N-[1-(3-methoxypropyl)-6-morpholino-2-(5-nitro-2-furyl)benzimidazol-5-yl]benzamide
CID 72949043

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 72948495) is 1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is O=c1cnc2cc3c(cc2[nH]1)nc(-c1ccc([N+](=O)[O-])o1)n3CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The InChIKey is YENHRTZRWIZGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4/c34-26-17-29-21-16-24-23(15-22(21)30-26)31-28(25-11-12-27(37-25)33(35)36)32(24)14-13-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,15-17,20H,13-14H2,(H,30,34).
What are the key properties of 1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?
1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 491.51 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-2-(5-nitrofuran-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 72948495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).