9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C12H14N2O3 — CID 82231576

IUPAC9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(=O)c1cc(N)cc2c1OCC(C)C(=O)N2
InChIInChI=1S/C12H14N2O3/c1-6-5-17-11-9(7(2)15)3-8(13)4-10(11)14-12(6)16/h3-4,6H,5,13H2,1-2H3,(H,14,16)
InChIKeyBOBWKSZOLOZENM-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.44
Rot. Bonds1

About 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82231576) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82231576
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(=O)c1cc(N)cc2c1OCC(C)C(=O)N2
InChIInChI=1S/C12H14N2O3/c1-6-5-17-11-9(7(2)15)3-8(13)4-10(11)14-12(6)16/h3-4,6H,5,13H2,1-2H3,(H,14,16)
InChIKeyBOBWKSZOLOZENM-UHFFFAOYSA-N
XLogP1.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one 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

9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230450
7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82233598
9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232993
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232155
9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234360
7-amino-9-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230446
6-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 139693213
4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82233196
7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234192
8-hydroxy-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
CID 86664225
6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82231889

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82231576) is 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC(=O)c1cc(N)cc2c1OCC(C)C(=O)N2.
What is the InChIKey of 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is BOBWKSZOLOZENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-6-5-17-11-9(7(2)15)3-8(13)4-10(11)14-12(6)16/h3-4,6H,5,13H2,1-2H3,(H,14,16).
What are the key properties of 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 234.25 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82231576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).