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

C21H19N3O4 — CID 118557559

IUPAC2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2coc(Cc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C21H19N3O4/c1-24-17-9-5-6-10-18(17)27-13-16(21(24)26)23-20(25)15-12-28-19(22-15)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyZAOHUZJRHLAEQB-INIZCTEOSA-N
MW377.40 g/mol
LogP2.42
Rot. Bonds4

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

2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide (PubChem CID 118557559) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide
PubChem CID118557559
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2coc(Cc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C21H19N3O4/c1-24-17-9-5-6-10-18(17)27-13-16(21(24)26)23-20(25)15-12-28-19(22-15)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyZAOHUZJRHLAEQB-INIZCTEOSA-N
XLogP2.42
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide (CID 118557559) is 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide is CN1C(=O)[C@@H](NC(=O)c2coc(Cc3ccccc3)n2)COc2ccccc21.
What is the InChIKey of 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is ZAOHUZJRHLAEQB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-24-17-9-5-6-10-18(17)27-13-16(21(24)26)23-20(25)15-12-28-19(22-15)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide?
2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118557559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).