N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide

C30H22N6O5 — CID 11663932

IUPACN-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
SMILESCOc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIInChI=1S/C30H22N6O5/c1-41-22-17-15-21(16-18-22)35-30(38)34-23-13-8-14-24(36(39)40)26(23)31-27(28(34)33-35)32-29(37)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,25H,1H3,(H,31,32,37)
InChIKeyNYQXAUGPKPPXNS-UHFFFAOYSA-N
MW546.54 g/mol
LogP4.72
Rot. Bonds7

About N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide

N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide (PubChem CID 11663932) has the molecular formula C30H22N6O5 and a molecular weight of 546.54 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
PubChem CID11663932
Molecular FormulaC30H22N6O5
Molecular Weight546.54 g/mol
Exact Mass546.17
IUPAC NameN-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
SMILESCOc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIInChI=1S/C30H22N6O5/c1-41-22-17-15-21(16-18-22)35-30(38)34-23-13-8-14-24(36(39)40)26(23)31-27(28(34)33-35)32-29(37)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,25H,1H3,(H,31,32,37)
InChIKeyNYQXAUGPKPPXNS-UHFFFAOYSA-N
XLogP4.72
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide (CID 11663932) is N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide is COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
The InChIKey is NYQXAUGPKPPXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N6O5/c1-41-22-17-15-21(16-18-22)35-30(38)34-23-13-8-14-24(36(39)40)26(23)31-27(28(34)33-35)32-29(37)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,25H,1H3,(H,31,32,37).
What are the key properties of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide has a molecular weight of 546.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 11663932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).