(2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide

C13H16N2O4 — CID 142799625

IUPAC(2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide
SMILESCC(=O)N1Cc2ccc(C(N)=O)cc2O[C@](C)(O)C1
InChIInChI=1S/C13H16N2O4/c1-8(16)15-6-10-4-3-9(12(14)17)5-11(10)19-13(2,18)7-15/h3-5,18H,6-7H2,1-2H3,(H2,14,17)/t13-/m0/s1
InChIKeyNAWQXASEWCKQJH-ZDUSSCGKSA-N
MW264.28 g/mol
LogP0.23
Rot. Bonds1

About (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide

(2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide (PubChem CID 142799625) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide
PubChem CID142799625
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide
SMILESCC(=O)N1Cc2ccc(C(N)=O)cc2O[C@](C)(O)C1
InChIInChI=1S/C13H16N2O4/c1-8(16)15-6-10-4-3-9(12(14)17)5-11(10)19-13(2,18)7-15/h3-5,18H,6-7H2,1-2H3,(H2,14,17)/t13-/m0/s1
InChIKeyNAWQXASEWCKQJH-ZDUSSCGKSA-N
XLogP0.23
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-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 (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide (CID 142799625) is (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide is CC(=O)N1Cc2ccc(C(N)=O)cc2O[C@](C)(O)C1.
What is the InChIKey of (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide?
The InChIKey is NAWQXASEWCKQJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(16)15-6-10-4-3-9(12(14)17)5-11(10)19-13(2,18)7-15/h3-5,18H,6-7H2,1-2H3,(H2,14,17)/t13-/m0/s1.
What are the key properties of (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide?
(2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide has a molecular weight of 264.28 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 142799625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).