2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one

C13H20N2O2 — CID 82017841

IUPAC2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one
SMILESCn1cc(O)c(=O)cc1CN1CCCCCC1
InChIInChI=1S/C13H20N2O2/c1-14-10-13(17)12(16)8-11(14)9-15-6-4-2-3-5-7-15/h8,10,17H,2-7,9H2,1H3
InChIKeyYKQSOYMDSOBXFQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.47
Rot. Bonds2

About 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one

2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one (PubChem CID 82017841) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one
PubChem CID82017841
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one
SMILESCn1cc(O)c(=O)cc1CN1CCCCCC1
InChIInChI=1S/C13H20N2O2/c1-14-10-13(17)12(16)8-11(14)9-15-6-4-2-3-5-7-15/h8,10,17H,2-7,9H2,1H3
InChIKeyYKQSOYMDSOBXFQ-UHFFFAOYSA-N
XLogP1.47
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one 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 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one?
The IUPAC name of 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one (CID 82017841) is 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one is Cn1cc(O)c(=O)cc1CN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one?
The InChIKey is YKQSOYMDSOBXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-14-10-13(17)12(16)8-11(14)9-15-6-4-2-3-5-7-15/h8,10,17H,2-7,9H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one?
2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one has a molecular weight of 236.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-5-hydroxy-1-methylpyridin-4-one is sourced from PubChem (CID 82017841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).