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

C20H18N4O4 — CID 90351952

IUPAC5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2noc(Cc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C20H18N4O4/c1-24-15-9-5-6-10-16(15)27-12-14(20(24)26)21-19(25)18-22-17(28-23-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyJYJCMYZVWUPJEP-AWEZNQCLSA-N
MW378.39 g/mol
LogP1.81
Rot. Bonds4

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

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 90351952) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID90351952
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2noc(Cc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C20H18N4O4/c1-24-15-9-5-6-10-16(15)27-12-14(20(24)26)21-19(25)18-22-17(28-23-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyJYJCMYZVWUPJEP-AWEZNQCLSA-N
XLogP1.81
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide (CID 90351952) is 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2noc(Cc3ccccc3)n2)COc2ccccc21.
What is the InChIKey of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is JYJCMYZVWUPJEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-24-15-9-5-6-10-16(15)27-12-14(20(24)26)21-19(25)18-22-17(28-23-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,25)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide?
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 90351952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).