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

C12H13NO3 — CID 82230846

IUPAC9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(=O)c1cccc2c1OCCC(=O)N2C
InChIInChI=1S/C12H13NO3/c1-8(14)9-4-3-5-10-12(9)16-7-6-11(15)13(10)2/h3-5H,6-7H2,1-2H3
InChIKeyHYFMKTXULZDCQY-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.63
Rot. Bonds1

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

9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82230846) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82230846
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(=O)c1cccc2c1OCCC(=O)N2C
InChIInChI=1S/C12H13NO3/c1-8(14)9-4-3-5-10-12(9)16-7-6-11(15)13(10)2/h3-5H,6-7H2,1-2H3
InChIKeyHYFMKTXULZDCQY-UHFFFAOYSA-N
XLogP1.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methyl-3-oxo-1,4-benzoxazine-8-carboxylate
CID 59153391
5,8,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230318
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid
CID 83822514
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
4-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-8-carboxamide
CID 110701662
N-(4-fluorophenyl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 110701760
4-methyl-3-oxo-N-(4-propan-2-ylphenyl)-1,4-benzoxazine-8-carboxamide
CID 110701754
N-(3-chlorophenyl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 110701762
N-cycloheptyl-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 110701727
N-cyclohexyl-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 110701671
tert-butyl carbamate;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;molecular hydrogen
CID 144684381
7-amino-5,8,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230995

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82230846) is 9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CC(=O)c1cccc2c1OCCC(=O)N2C.
What is the InChIKey of 9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is HYFMKTXULZDCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)9-4-3-5-10-12(9)16-7-6-11(15)13(10)2/h3-5H,6-7H2,1-2H3.
What are the key properties of 9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 219.24 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82230846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).