1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one

C15H22N2O — CID 79560623

IUPAC1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1cccnc1
InChIInChI=1S/C15H22N2O/c1-13(18)10-15-7-3-2-4-9-17(15)12-14-6-5-8-16-11-14/h5-6,8,11,15H,2-4,7,9-10,12H2,1H3
InChIKeyYFJJIGQZJOYERA-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.81
Rot. Bonds4

About 1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one

1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one (PubChem CID 79560623) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one
PubChem CID79560623
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1cccnc1
InChIInChI=1S/C15H22N2O/c1-13(18)10-15-7-3-2-4-9-17(15)12-14-6-5-8-16-11-14/h5-6,8,11,15H,2-4,7,9-10,12H2,1H3
InChIKeyYFJJIGQZJOYERA-UHFFFAOYSA-N
XLogP2.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-ethylpiperidin-1-yl)methyl]pyridine
CID 47021485
3-[1-(pyridin-3-ylmethyl)piperidin-2-yl]propanoic acid
CID 62215820
N-[[1-(pyridin-3-ylmethyl)piperidin-2-yl]methyl]ethanamine
CID 62582196
N-[[1-(pyridin-3-ylmethyl)piperidin-2-yl]methyl]propan-1-amine
CID 62581836
2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]ethanamine
CID 63759147
1-[1-(pyrimidin-2-ylmethyl)piperidin-2-yl]propan-2-one
CID 79539105
2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]acetonitrile
CID 117028174
1-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]propan-2-one
CID 79539306
N-[[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine
CID 62580541
1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
CID 79560534
1-[1-(pyridine-3-carbonyl)piperidin-2-yl]propan-2-one
CID 79548958
1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one
CID 79559770

Frequently Asked Questions

What is the IUPAC name of 1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one (CID 79560623) is 1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1Cc1cccnc1.
What is the InChIKey of 1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one?
The InChIKey is YFJJIGQZJOYERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-13(18)10-15-7-3-2-4-9-17(15)12-14-6-5-8-16-11-14/h5-6,8,11,15H,2-4,7,9-10,12H2,1H3.
What are the key properties of 1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one?
1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79560623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).