1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one

C16H19NO2 — CID 82766141

IUPAC1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one
SMILESCc1ccc(C#CCO)c(N2CCCCCC2=O)c1
InChIInChI=1S/C16H19NO2/c1-13-8-9-14(6-5-11-18)15(12-13)17-10-4-2-3-7-16(17)19/h8-9,12,18H,2-4,7,10-11H2,1H3
InChIKeyOKWOYAQHLHRBJV-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.25
Rot. Bonds1

About 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one

1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one (PubChem CID 82766141) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one
PubChem CID82766141
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one
SMILESCc1ccc(C#CCO)c(N2CCCCCC2=O)c1
InChIInChI=1S/C16H19NO2/c1-13-8-9-14(6-5-11-18)15(12-13)17-10-4-2-3-7-16(17)19/h8-9,12,18H,2-4,7,10-11H2,1H3
InChIKeyOKWOYAQHLHRBJV-UHFFFAOYSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-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-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one
CID 82766601
1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
CID 81275521
1-(2-bromo-5-methylphenyl)piperidin-2-one
CID 82757768
1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione
CID 60813664
1-(2-hydroxy-5-methylphenyl)pyrrolidin-2-one
CID 130034665
4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one
CID 107410704
1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one
CID 81275790
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 54922933
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one
CID 81274544
1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60813661
1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one
CID 60813162

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one?
The IUPAC name of 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one (CID 82766141) is 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one.
What is the SMILES notation for 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one?
The canonical SMILES for 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one is Cc1ccc(C#CCO)c(N2CCCCCC2=O)c1.
What is the InChIKey of 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one?
The InChIKey is OKWOYAQHLHRBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-13-8-9-14(6-5-11-18)15(12-13)17-10-4-2-3-7-16(17)19/h8-9,12,18H,2-4,7,10-11H2,1H3.
What are the key properties of 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one?
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one has a molecular weight of 257.33 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one is sourced from PubChem (CID 82766141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).