2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone

C13H17FN2O — CID 83120123

IUPAC2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone
SMILESO=C(CC1CCCCCN1)c1ccc(F)cn1
InChIInChI=1S/C13H17FN2O/c14-10-5-6-12(16-9-10)13(17)8-11-4-2-1-3-7-15-11/h5-6,9,11,15H,1-4,7-8H2
InChIKeyCDHNEDICOGTBBR-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.33
Rot. Bonds3

About 2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone

2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone (PubChem CID 83120123) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone
PubChem CID83120123
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone
SMILESO=C(CC1CCCCCN1)c1ccc(F)cn1
InChIInChI=1S/C13H17FN2O/c14-10-5-6-12(16-9-10)13(17)8-11-4-2-1-3-7-15-11/h5-6,9,11,15H,1-4,7-8H2
InChIKeyCDHNEDICOGTBBR-UHFFFAOYSA-N
XLogP2.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-2-pyridinyl)-2-(4-methylpiperidin-2-yl)ethanone
CID 116685419
2-piperidin-2-yl-1-pyridin-2-ylethanone
CID 79539171
1-(4-fluorophenyl)-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 96581833
1-(5-fluoro-2-pyridinyl)-2-piperidin-2-ylpropan-1-one
CID 112583451
2-(azepan-2-yl)-1-(2-fluorophenyl)ethanone
CID 79538703
1-(2-amino-5-fluorophenyl)-2-piperidin-2-ylethanone
CID 105497824
cycloheptyl-(5-fluoro-2-pyridinyl)methanone
CID 82931790
5-fluoro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]pyridine-2-carboxamide
CID 58315768
1-(4-fluorophenyl)-3-pyrrolidin-2-ylpropan-2-one
CID 116560826
3-[cyclohexyl(methyl)amino]-1-(5-fluoro-2-pyridinyl)propan-1-one
CID 83125834
1-(2-hydroxyphenyl)-2-piperidin-2-ylethanone
CID 84684796
2-(azepan-2-yl)-1-(2-methoxyphenyl)ethanone
CID 79536019

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone (CID 83120123) is 2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone is O=C(CC1CCCCCN1)c1ccc(F)cn1.
What is the InChIKey of 2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
The InChIKey is CDHNEDICOGTBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c14-10-5-6-12(16-9-10)13(17)8-11-4-2-1-3-7-15-11/h5-6,9,11,15H,1-4,7-8H2.
What are the key properties of 2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone has a molecular weight of 236.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 83120123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).