2-(azepan-4-ylmethyl)-1H-pyridin-4-one

C12H18N2O — CID 174635902

IUPAC2-(azepan-4-ylmethyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]c(CC2CCCNCC2)c1
InChIInChI=1S/C12H18N2O/c15-12-4-7-14-11(9-12)8-10-2-1-5-13-6-3-10/h4,7,9-10,13H,1-3,5-6,8H2,(H,14,15)
InChIKeyNHZOWKIZUHWWNQ-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.31
Rot. Bonds2

About 2-(azepan-4-ylmethyl)-1H-pyridin-4-one

2-(azepan-4-ylmethyl)-1H-pyridin-4-one (PubChem CID 174635902) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-(azepan-4-ylmethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(azepan-4-ylmethyl)-1H-pyridin-4-one
PubChem CID174635902
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-(azepan-4-ylmethyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]c(CC2CCCNCC2)c1
InChIInChI=1S/C12H18N2O/c15-12-4-7-14-11(9-12)8-10-2-1-5-13-6-3-10/h4,7,9-10,13H,1-3,5-6,8H2,(H,14,15)
InChIKeyNHZOWKIZUHWWNQ-UHFFFAOYSA-N
XLogP1.31
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Piperidin-4-YL)pyridin-4-OL
CID 57368509
2-(3-methylbutyl)-1H-pyridin-4-one
CID 156201982
4-Hydroxy-2-(cyclohexyl)pyridine
CID 45787879
4-Hydroxy-2-(cyclopentyl)pyridine
CID 66521130
2-(Cyclohexylmethyl)pyridin-4-OL
CID 72227715
4-Hydroxy-6-(piperidin-3-yl)pyridine
CID 82653957
2-[2-(1-aminocyclopropyl)ethyl]-1H-pyridin-4-one
CID 105437583
2-heptan-3-yl-1H-pyridin-4-one
CID 172417178
2-pentan-3-yl-1H-pyridin-4-one
CID 172417179

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-ylmethyl)-1H-pyridin-4-one?
The IUPAC name of 2-(azepan-4-ylmethyl)-1H-pyridin-4-one (CID 174635902) is 2-(azepan-4-ylmethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(azepan-4-ylmethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(azepan-4-ylmethyl)-1H-pyridin-4-one is O=c1cc[nH]c(CC2CCCNCC2)c1.
What is the InChIKey of 2-(azepan-4-ylmethyl)-1H-pyridin-4-one?
The InChIKey is NHZOWKIZUHWWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c15-12-4-7-14-11(9-12)8-10-2-1-5-13-6-3-10/h4,7,9-10,13H,1-3,5-6,8H2,(H,14,15).
What are the key properties of 2-(azepan-4-ylmethyl)-1H-pyridin-4-one?
2-(azepan-4-ylmethyl)-1H-pyridin-4-one has a molecular weight of 206.29 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-ylmethyl)-1H-pyridin-4-one is sourced from PubChem (CID 174635902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).