4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide

C21H20N6O3 — CID 55795898

IUPAC4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H20N6O3/c28-19(23-11-15-5-7-16(8-6-15)27-14-22-13-24-27)9-10-21(30)26-12-20(29)25-17-3-1-2-4-18(17)26/h1-8,13-14H,9-12H2,(H,23,28)(H,25,29)
InChIKeyKBQGWCAKCLOWHL-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.65
Rot. Bonds6

About 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide

4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide (PubChem CID 55795898) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
PubChem CID55795898
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H20N6O3/c28-19(23-11-15-5-7-16(8-6-15)27-14-22-13-24-27)9-10-21(30)26-12-20(29)25-17-3-1-2-4-18(17)26/h1-8,13-14H,9-12H2,(H,23,28)(H,25,29)
InChIKeyKBQGWCAKCLOWHL-UHFFFAOYSA-N
XLogP1.65
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide with MolForge

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Related Compounds

3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295872
N-[2-(methylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 119502929
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629
2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167764922
7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide
CID 119866354
4-[3-(4-chlorophenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 51280680
4-[3-(4-methylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453577
2-pyrrolidin-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 119866390
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
CID 55634150
1-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119866385
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
CID 119620738

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The IUPAC name of 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide (CID 55795898) is 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide is O=C(CCC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The InChIKey is KBQGWCAKCLOWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c28-19(23-11-15-5-7-16(8-6-15)27-14-22-13-24-27)9-10-21(30)26-12-20(29)25-17-3-1-2-4-18(17)26/h1-8,13-14H,9-12H2,(H,23,28)(H,25,29).
What are the key properties of 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide has a molecular weight of 404.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 55795898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).