3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one

C15H17F3N2O2 — CID 138024511

IUPAC3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one
SMILESO=C(c1cc(F)c[nH]c1=O)N1C2CCC1CC(CC(F)F)C2
InChIInChI=1S/C15H17F3N2O2/c16-9-6-12(14(21)19-7-9)15(22)20-10-1-2-11(20)4-8(3-10)5-13(17)18/h6-8,10-11,13H,1-5H2,(H,19,21)
InChIKeyDXXUFUBPSZUHDQ-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.55
Rot. Bonds3

About 3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one

3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one (PubChem CID 138024511) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one
PubChem CID138024511
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one
SMILESO=C(c1cc(F)c[nH]c1=O)N1C2CCC1CC(CC(F)F)C2
InChIInChI=1S/C15H17F3N2O2/c16-9-6-12(14(21)19-7-9)15(22)20-10-1-2-11(20)4-8(3-10)5-13(17)18/h6-8,10-11,13H,1-5H2,(H,19,21)
InChIKeyDXXUFUBPSZUHDQ-UHFFFAOYSA-N
XLogP2.55
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one?
The IUPAC name of 3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one (CID 138024511) is 3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one?
The canonical SMILES for 3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one is O=C(c1cc(F)c[nH]c1=O)N1C2CCC1CC(CC(F)F)C2.
What is the InChIKey of 3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one?
The InChIKey is DXXUFUBPSZUHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-9-6-12(14(21)19-7-9)15(22)20-10-1-2-11(20)4-8(3-10)5-13(17)18/h6-8,10-11,13H,1-5H2,(H,19,21).
What are the key properties of 3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one?
3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one has a molecular weight of 314.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-fluoro-1H-pyridin-2-one is sourced from PubChem (CID 138024511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).