1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide

C20H17N7O3 — CID 130299353

IUPAC1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncn(Cc3cccc(C#N)c3)n2)COc2cccnc21
InChIInChI=1S/C20H17N7O3/c1-26-18-16(6-3-7-22-18)30-11-15(20(26)29)24-19(28)17-23-12-27(25-17)10-14-5-2-4-13(8-14)9-21/h2-8,12,15H,10-11H2,1H3,(H,24,28)
InChIKeyLHMFUJNKOXPIDT-UHFFFAOYSA-N
MW403.40 g/mol
LogP0.75
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide

1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 130299353) has the molecular formula C20H17N7O3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
PubChem CID130299353
Molecular FormulaC20H17N7O3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncn(Cc3cccc(C#N)c3)n2)COc2cccnc21
InChIInChI=1S/C20H17N7O3/c1-26-18-16(6-3-7-22-18)30-11-15(20(26)29)24-19(28)17-23-12-27(25-17)10-14-5-2-4-13(8-14)9-21/h2-8,12,15H,10-11H2,1H3,(H,24,28)
InChIKeyLHMFUJNKOXPIDT-UHFFFAOYSA-N
XLogP0.75
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyano-1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide
CID 130299330
N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 155357263
1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 167663812
(2Z)-2-[(3-cyanophenyl)methyl-methylhydrazinylidene]-2-(methylideneamino)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]acetamide
CID 134417456
5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130299295
1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
CID 164835670
5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide
CID 130299292
1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 155357360
1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146225860
1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 155678119
1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146226031
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 130298933

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide (CID 130299353) is 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2ncn(Cc3cccc(C#N)c3)n2)COc2cccnc21.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is LHMFUJNKOXPIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3/c1-26-18-16(6-3-7-22-18)30-11-15(20(26)29)24-19(28)17-23-12-27(25-17)10-14-5-2-4-13(8-14)9-21/h2-8,12,15H,10-11H2,1H3,(H,24,28).
What are the key properties of 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide?
1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130299353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).