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

C30H20N6O6 — CID 11526947

IUPACN-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
SMILESCOc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIInChI=1S/C30H20N6O6/c1-42-22-17-15-21(16-18-22)35-30(39)33-23-13-8-14-24(36(40)41)25(23)31-26(27(33)32-35)34(28(37)19-9-4-2-5-10-19)29(38)20-11-6-3-7-12-20/h2-18H,1H3
InChIKeyMYUHETHGBWSZDG-UHFFFAOYSA-N
MW560.53 g/mol
LogP4.44
Rot. Bonds6

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

N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide (PubChem CID 11526947) has the molecular formula C30H20N6O6 and a molecular weight of 560.53 g/mol. Its IUPAC name is N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide.

Molecular Properties

Compound NameN-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
PubChem CID11526947
Molecular FormulaC30H20N6O6
Molecular Weight560.53 g/mol
Exact Mass560.14
IUPAC NameN-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
SMILESCOc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIInChI=1S/C30H20N6O6/c1-42-22-17-15-21(16-18-22)35-30(39)33-23-13-8-14-24(36(40)41)25(23)31-26(27(33)32-35)34(28(37)19-9-4-2-5-10-19)29(38)20-11-6-3-7-12-20/h2-18H,1H3
InChIKeyMYUHETHGBWSZDG-UHFFFAOYSA-N
XLogP4.44
TPSA141.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The IUPAC name of N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide (CID 11526947) is N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide.
What is the SMILES notation for N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The canonical SMILES for N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide is COc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1.
What is the InChIKey of N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The InChIKey is MYUHETHGBWSZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6O6/c1-42-22-17-15-21(16-18-22)35-30(39)33-23-13-8-14-24(36(40)41)25(23)31-26(27(33)32-35)34(28(37)19-9-4-2-5-10-19)29(38)20-11-6-3-7-12-20/h2-18H,1H3.
What are the key properties of N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide has a molecular weight of 560.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide is sourced from PubChem (CID 11526947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).