1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone

C18H19NO2 — CID 79590190

IUPAC1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCc3ccccc3CC2)cc1O
InChIInChI=1S/C18H19NO2/c1-13(20)17-7-6-16(12-18(17)21)19-10-8-14-4-2-3-5-15(14)9-11-19/h2-7,12,21H,8-11H2,1H3
InChIKeyKKOWPBFCMDYXSW-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.20
Rot. Bonds2

About 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone

1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone (PubChem CID 79590190) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone
PubChem CID79590190
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCc3ccccc3CC2)cc1O
InChIInChI=1S/C18H19NO2/c1-13(20)17-7-6-16(12-18(17)21)19-10-8-14-4-2-3-5-15(14)9-11-19/h2-7,12,21H,8-11H2,1H3
InChIKeyKKOWPBFCMDYXSW-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone (CID 79590190) is 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone is CC(=O)c1ccc(N2CCc3ccccc3CC2)cc1O.
What is the InChIKey of 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone?
The InChIKey is KKOWPBFCMDYXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13(20)17-7-6-16(12-18(17)21)19-10-8-14-4-2-3-5-15(14)9-11-19/h2-7,12,21H,8-11H2,1H3.
What are the key properties of 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone?
1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone has a molecular weight of 281.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone is sourced from PubChem (CID 79590190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).