1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide

C20H19N5O3 — CID 118557468

IUPAC1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)COc2ccccc21
InChIInChI=1S/C20H19N5O3/c1-24-17-9-5-6-10-18(17)28-13-16(20(24)27)21-19(26)15-12-25(23-22-15)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,21,26)/t16-/m0/s1
InChIKeyNLYLKUVVWLYFQA-INIZCTEOSA-N
MW377.40 g/mol
LogP1.48
Rot. Bonds4

About 1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide (PubChem CID 118557468) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide
PubChem CID118557468
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)COc2ccccc21
InChIInChI=1S/C20H19N5O3/c1-24-17-9-5-6-10-18(17)28-13-16(20(24)27)21-19(26)15-12-25(23-22-15)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,21,26)/t16-/m0/s1
InChIKeyNLYLKUVVWLYFQA-INIZCTEOSA-N
XLogP1.48
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide (CID 118557468) is 1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)COc2ccccc21.
What is the InChIKey of 1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide?
The InChIKey is NLYLKUVVWLYFQA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-24-17-9-5-6-10-18(17)28-13-16(20(24)27)21-19(26)15-12-25(23-22-15)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,21,26)/t16-/m0/s1.
What are the key properties of 1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide?
1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 118557468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).