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

C12H15NO — CID 19375487

IUPAC1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCC(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C12H15NO/c1-10(14)13-8-6-11-4-2-3-5-12(11)7-9-13/h2-5H,6-9H2,1H3
InChIKeyNABUFFLEHQEQPH-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.63
Rot. Bonds

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

1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 19375487) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID19375487
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCC(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C12H15NO/c1-10(14)13-8-6-11-4-2-3-5-12(11)7-9-13/h2-5H,6-9H2,1H3
InChIKeyNABUFFLEHQEQPH-UHFFFAOYSA-N
XLogP1.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 147230282
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 58777842
azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 116656264
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107905314
(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one
CID 8003269
2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 103515726
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
N,N-diethyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 113237086

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 19375487) is 1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is CC(=O)N1CCc2ccccc2CC1.
What is the InChIKey of 1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is NABUFFLEHQEQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-10(14)13-8-6-11-4-2-3-5-12(11)7-9-13/h2-5H,6-9H2,1H3.
What are the key properties of 1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 189.26 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 19375487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).