5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide

C21H17N5O3 — CID 138548711

IUPAC5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1COc2ccccc2-n2cnnc21)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C21H17N5O3/c27-21(16-11-15(29-25-16)10-14-6-2-1-3-7-14)23-17-12-28-19-9-5-4-8-18(19)26-13-22-24-20(17)26/h1-9,11,13,17H,10,12H2,(H,23,27)/t17-/m1/s1
InChIKeyBUUHGZUKLFQSQJ-QGZVFWFLSA-N
MW387.40 g/mol
LogP2.71
Rot. Bonds4

About 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 138548711) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID138548711
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1COc2ccccc2-n2cnnc21)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C21H17N5O3/c27-21(16-11-15(29-25-16)10-14-6-2-1-3-7-14)23-17-12-28-19-9-5-4-8-18(19)26-13-22-24-20(17)26/h1-9,11,13,17H,10,12H2,(H,23,27)/t17-/m1/s1
InChIKeyBUUHGZUKLFQSQJ-QGZVFWFLSA-N
XLogP2.71
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-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-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 138548756
5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557299
5-benzyl-N-[(3S)-5-methyl-7-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557307
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557194
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
CID 118557569
N-[(3S)-7-acetamido-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1,2-oxazole-3-carboxamide;acetyl chloride;N-[(3S)-7-amino-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1,2-oxazole-3-carboxamide
CID 159935582
5-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;methane
CID 159861752
5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 90345421
5-benzyl-N-(5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1,2-oxazole-3-carboxamide
CID 130299194
N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide
CID 130313892
(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 129034898

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide (CID 138548711) is 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide is O=C(N[C@@H]1COc2ccccc2-n2cnnc21)c1cc(Cc2ccccc2)on1.
What is the InChIKey of 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is BUUHGZUKLFQSQJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17N5O3/c27-21(16-11-15(29-25-16)10-14-6-2-1-3-7-14)23-17-12-28-19-9-5-4-8-18(19)26-13-22-24-20(17)26/h1-9,11,13,17H,10,12H2,(H,23,27)/t17-/m1/s1.
What are the key properties of 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138548711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).