2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one

C17H28N2O2 — CID 82217115

IUPAC2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one
SMILESCCC(C)n1c(C)cc(=O)c(O)c1CN1CCCCCC1
InChIInChI=1S/C17H28N2O2/c1-4-13(2)19-14(3)11-16(20)17(21)15(19)12-18-9-7-5-6-8-10-18/h11,13,21H,4-10,12H2,1-3H3
InChIKeyDODISPRBGALRJI-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.21
Rot. Bonds4

About 2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one

2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one (PubChem CID 82217115) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one
PubChem CID82217115
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one
SMILESCCC(C)n1c(C)cc(=O)c(O)c1CN1CCCCCC1
InChIInChI=1S/C17H28N2O2/c1-4-13(2)19-14(3)11-16(20)17(21)15(19)12-18-9-7-5-6-8-10-18/h11,13,21H,4-10,12H2,1-3H3
InChIKeyDODISPRBGALRJI-UHFFFAOYSA-N
XLogP3.21
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.21
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)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one (CID 82217115) is 2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one is CCC(C)n1c(C)cc(=O)c(O)c1CN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one?
The InChIKey is DODISPRBGALRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-13(2)19-14(3)11-16(20)17(21)15(19)12-18-9-7-5-6-8-10-18/h11,13,21H,4-10,12H2,1-3H3.
What are the key properties of 2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one?
2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one has a molecular weight of 292.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1-butan-2-yl-3-hydroxy-6-methylpyridin-4-one is sourced from PubChem (CID 82217115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).