1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone

C12H15NO — CID 67161719

IUPAC1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C12H15NO/c1-9(14)11-3-2-10-4-6-13-7-5-12(10)8-11/h2-3,8,13H,4-7H2,1H3
InChIKeyBLWAYLLGQOLWQN-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.58
Rot. Bonds1

About 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone

1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone (PubChem CID 67161719) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
PubChem CID67161719
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C12H15NO/c1-9(14)11-3-2-10-4-6-13-7-5-12(10)8-11/h2-3,8,13H,4-7H2,1H3
InChIKeyBLWAYLLGQOLWQN-UHFFFAOYSA-N
XLogP1.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 123573357
1-(2,3-dihydro-1H-indol-5-yl)ethanone
CID 170999934
1-(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)ethanone
CID 82164009
1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-yl)ethanone
CID 105444403
N-(4-acetylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9191578
7-acetylspiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 122634837
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 21242902
1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 121334078
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone
CID 119046124
4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
CID 114478071
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?
The IUPAC name of 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone (CID 67161719) is 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone.
What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?
The canonical SMILES for 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone is CC(=O)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?
The InChIKey is BLWAYLLGQOLWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9(14)11-3-2-10-4-6-13-7-5-12(10)8-11/h2-3,8,13H,4-7H2,1H3.
What are the key properties of 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?
1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone has a molecular weight of 189.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone is sourced from PubChem (CID 67161719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).