2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one

C13H20N2O2 — CID 82017797

IUPAC2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one
SMILESCOc1c[nH]c(CN2CCCCCC2)cc1=O
InChIInChI=1S/C13H20N2O2/c1-17-13-9-14-11(8-12(13)16)10-15-6-4-2-3-5-7-15/h8-9H,2-7,10H2,1H3,(H,14,16)
InChIKeyJTOOWAPCXLLSAO-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.76
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one

2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one (PubChem CID 82017797) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one
PubChem CID82017797
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one
SMILESCOc1c[nH]c(CN2CCCCCC2)cc1=O
InChIInChI=1S/C13H20N2O2/c1-17-13-9-14-11(8-12(13)16)10-15-6-4-2-3-5-7-15/h8-9H,2-7,10H2,1H3,(H,14,16)
InChIKeyJTOOWAPCXLLSAO-UHFFFAOYSA-N
XLogP1.76
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one?
The IUPAC name of 2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one (CID 82017797) is 2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one is COc1c[nH]c(CN2CCCCCC2)cc1=O.
What is the InChIKey of 2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one?
The InChIKey is JTOOWAPCXLLSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-17-13-9-14-11(8-12(13)16)10-15-6-4-2-3-5-7-15/h8-9H,2-7,10H2,1H3,(H,14,16).
What are the key properties of 2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one?
2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one has a molecular weight of 236.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-5-methoxy-1H-pyridin-4-one is sourced from PubChem (CID 82017797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).