2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one

C12H17NO3 — CID 71691561

IUPAC2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CN2CCCCCC2)occ1O
InChIInChI=1S/C12H17NO3/c14-11-7-10(16-9-12(11)15)8-13-5-3-1-2-4-6-13/h7,9,15H,1-6,8H2
InChIKeyLDPHQZFDFWJNGY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.72
Rot. Bonds2

About 2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one

2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one (PubChem CID 71691561) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one
PubChem CID71691561
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CN2CCCCCC2)occ1O
InChIInChI=1S/C12H17NO3/c14-11-7-10(16-9-12(11)15)8-13-5-3-1-2-4-6-13/h7,9,15H,1-6,8H2
InChIKeyLDPHQZFDFWJNGY-UHFFFAOYSA-N
XLogP1.72
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one (CID 71691561) is 2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one is O=c1cc(CN2CCCCCC2)occ1O.
What is the InChIKey of 2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one?
The InChIKey is LDPHQZFDFWJNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-11-7-10(16-9-12(11)15)8-13-5-3-1-2-4-6-13/h7,9,15H,1-6,8H2.
What are the key properties of 2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one?
2-(azepan-1-ylmethyl)-5-hydroxypyran-4-one has a molecular weight of 223.27 g/mol, XLogP of 1.72, 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-hydroxypyran-4-one is sourced from PubChem (CID 71691561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).