1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one

C16H23NO2 — CID 114493908

IUPAC1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCCC(O)(CC)CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C16H23NO2/c1-3-16(19,4-2)12-17-11-7-10-15(18)13-8-5-6-9-14(13)17/h5-6,8-9,19H,3-4,7,10-12H2,1-2H3
InChIKeySUNIRFICDYBCPI-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.02
Rot. Bonds4

About 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one

1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114493908) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114493908
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCCC(O)(CC)CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C16H23NO2/c1-3-16(19,4-2)12-17-11-7-10-15(18)13-8-5-6-9-14(13)17/h5-6,8-9,19H,3-4,7,10-12H2,1-2H3
InChIKeySUNIRFICDYBCPI-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one 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-[2-(diethylamino)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336724
1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336772
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol
CID 114496626
1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336708
1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336953
3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
CID 114337384
1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336928
1-[(2,6-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114930258
1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336787
1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 106990763
1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 105403525
1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 107043037

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 114493908) is 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one is CCC(O)(CC)CN1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is SUNIRFICDYBCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-16(19,4-2)12-17-11-7-10-15(18)13-8-5-6-9-14(13)17/h5-6,8-9,19H,3-4,7,10-12H2,1-2H3.
What are the key properties of 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one?
1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 261.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114493908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).