5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one

C14H20N2O4 — CID 82063854

IUPAC5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one
SMILESO=C(COc1c[nH]c(CO)cc1=O)N1CCCCCC1
InChIInChI=1S/C14H20N2O4/c17-9-11-7-12(18)13(8-15-11)20-10-14(19)16-5-3-1-2-4-6-16/h7-8,17H,1-6,9-10H2,(H,15,18)
InChIKeyZZAPITNDGQOQDR-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.65
Rot. Bonds4

About 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one

5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one (PubChem CID 82063854) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one
PubChem CID82063854
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one
SMILESO=C(COc1c[nH]c(CO)cc1=O)N1CCCCCC1
InChIInChI=1S/C14H20N2O4/c17-9-11-7-12(18)13(8-15-11)20-10-14(19)16-5-3-1-2-4-6-16/h7-8,17H,1-6,9-10H2,(H,15,18)
InChIKeyZZAPITNDGQOQDR-UHFFFAOYSA-N
XLogP0.65
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one (CID 82063854) is 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one is O=C(COc1c[nH]c(CO)cc1=O)N1CCCCCC1.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one?
The InChIKey is ZZAPITNDGQOQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-9-11-7-12(18)13(8-15-11)20-10-14(19)16-5-3-1-2-4-6-16/h7-8,17H,1-6,9-10H2,(H,15,18).
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one?
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one has a molecular weight of 280.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-1H-pyridin-4-one is sourced from PubChem (CID 82063854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).