1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone

C12H15BrN2O2 — CID 122238839

IUPAC1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C12H15BrN2O2/c1-14-7-12(16)15-4-5-17-11-3-2-10(13)6-9(11)8-15/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyHELKVBYVIZHRJV-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.39
Rot. Bonds2

About 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone

1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone (PubChem CID 122238839) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
PubChem CID122238839
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C12H15BrN2O2/c1-14-7-12(16)15-4-5-17-11-3-2-10(13)6-9(11)8-15/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyHELKVBYVIZHRJV-UHFFFAOYSA-N
XLogP1.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone 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

(2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one
CID 124872716
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile
CID 119051970
N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383724
4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024036
7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122140066
3-chloro-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203486
(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 90877661
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 84627794
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride
CID 154892249

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone (CID 122238839) is 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone is CNCC(=O)N1CCOc2ccc(Br)cc2C1.
What is the InChIKey of 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone?
The InChIKey is HELKVBYVIZHRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-14-7-12(16)15-4-5-17-11-3-2-10(13)6-9(11)8-15/h2-3,6,14H,4-5,7-8H2,1H3.
What are the key properties of 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone?
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone has a molecular weight of 299.17 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 122238839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).