N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide

C23H19N3O4 — CID 46944332

IUPACN-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide
SMILESCOc1ccc2c(c1)n([O-])c(C(=O)NCc1ccccc1)c(-c1ccccc1)[n+]2=O
InChIInChI=1S/C23H19N3O4/c1-30-18-12-13-19-20(14-18)26(29)22(21(25(19)28)17-10-6-3-7-11-17)23(27)24-15-16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H,24,27)
InChIKeyQIEGQAFEOLKWGY-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.51
Rot. Bonds5

About N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide

N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide (PubChem CID 46944332) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide
PubChem CID46944332
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC NameN-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide
SMILESCOc1ccc2c(c1)n([O-])c(C(=O)NCc1ccccc1)c(-c1ccccc1)[n+]2=O
InChIInChI=1S/C23H19N3O4/c1-30-18-12-13-19-20(14-18)26(29)22(21(25(19)28)17-10-6-3-7-11-17)23(27)24-15-16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H,24,27)
InChIKeyQIEGQAFEOLKWGY-UHFFFAOYSA-N
XLogP3.51
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 795936
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CID 18963780
N-benzyl-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53020816
N-benzyl-7-methoxypyrido[1,2-a]indole-10-carboxamide
CID 66667583
N-benzyl-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 18473067
5-N,6-N-dibenzyl-7-(4-methoxyphenyl)imidazo[1,2-a]pyridine-5,6-dicarboxamide
CID 121392249
N-benzyl-3-[2-(3-methoxyphenoxy)pyrimidin-5-yl]benzamide
CID 53116901
3-(3-methoxyphenyl)-1-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrazole-5-carboxamide
CID 121088744
N-[(4-methoxyphenyl)methyl]-2-(2-phenylacetyl)benzamide
CID 1274362
N-benzyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2598100
N-benzyl-5-methoxyindole-1-carboxamide
CID 11055060
N-[(3-methoxyphenyl)methyl]-2-(4-phenylphenoxy)acetamide
CID 9495681

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide?
The IUPAC name of N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide (CID 46944332) is N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide.
What is the SMILES notation for N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide?
The canonical SMILES for N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide is COc1ccc2c(c1)n([O-])c(C(=O)NCc1ccccc1)c(-c1ccccc1)[n+]2=O.
What is the InChIKey of N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide?
The InChIKey is QIEGQAFEOLKWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-30-18-12-13-19-20(14-18)26(29)22(21(25(19)28)17-10-6-3-7-11-17)23(27)24-15-16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H,24,27).
What are the key properties of N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide?
N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide is sourced from PubChem (CID 46944332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).