1-(2,5-dihydro-1-benzazepin-1-yl)ethanone

C12H13NO — CID 24808305

IUPAC1-(2,5-dihydro-1-benzazepin-1-yl)ethanone
SMILESCC(=O)N1CC=CCc2ccccc21
InChIInChI=1S/C12H13NO/c1-10(14)13-9-5-4-7-11-6-2-3-8-12(11)13/h2-6,8H,7,9H2,1H3
InChIKeyAQFRJAWVJFAMOL-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.15
Rot. Bonds

About 1-(2,5-dihydro-1-benzazepin-1-yl)ethanone

1-(2,5-dihydro-1-benzazepin-1-yl)ethanone (PubChem CID 24808305) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(2,5-dihydro-1-benzazepin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dihydro-1-benzazepin-1-yl)ethanone
PubChem CID24808305
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-(2,5-dihydro-1-benzazepin-1-yl)ethanone
SMILESCC(=O)N1CC=CCc2ccccc21
InChIInChI=1S/C12H13NO/c1-10(14)13-9-5-4-7-11-6-2-3-8-12(11)13/h2-6,8H,7,9H2,1H3
InChIKeyAQFRJAWVJFAMOL-UHFFFAOYSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,5-dihydro-1-benzazepin-1-yl)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

1-(4H-quinolin-1-yl)ethanone
CID 11644005
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
1-acetyl-2H-indol-3-one
CID 538819
1-(4-ethyl-2H-quinolin-1-yl)ethanone
CID 126493212
1-(5-imino-2H-pyrrol-1-yl)ethanone
CID 45087184
4H-quinolin-1-yl hydrogen carbonate
CID 70011610
methyl 1-acetylspiro[2,4-dihydroquinoline-3,3'-azetidine]-1'-carboxylate
CID 134793217
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067882
1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
CID 23241545
1-(2,2-dimethyl-3H-indol-1-yl)ethanone
CID 22217727
1-[3-(2,3-dihydroindole-1-carbonyl)azetidin-1-yl]ethanone
CID 90511233
tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
CID 171146540

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydro-1-benzazepin-1-yl)ethanone?
The IUPAC name of 1-(2,5-dihydro-1-benzazepin-1-yl)ethanone (CID 24808305) is 1-(2,5-dihydro-1-benzazepin-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dihydro-1-benzazepin-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dihydro-1-benzazepin-1-yl)ethanone is CC(=O)N1CC=CCc2ccccc21.
What is the InChIKey of 1-(2,5-dihydro-1-benzazepin-1-yl)ethanone?
The InChIKey is AQFRJAWVJFAMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-10(14)13-9-5-4-7-11-6-2-3-8-12(11)13/h2-6,8H,7,9H2,1H3.
What are the key properties of 1-(2,5-dihydro-1-benzazepin-1-yl)ethanone?
1-(2,5-dihydro-1-benzazepin-1-yl)ethanone has a molecular weight of 187.24 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydro-1-benzazepin-1-yl)ethanone is sourced from PubChem (CID 24808305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).