5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole

C18H19FN2O — CID 142662617

IUPAC5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole
SMILESFc1ccc(-c2cc(C=CC3CN4CCC3CC4)on2)cc1
InChIInChI=1S/C18H19FN2O/c19-16-4-1-14(2-5-16)18-11-17(22-20-18)6-3-15-12-21-9-7-13(15)8-10-21/h1-6,11,13,15H,7-10,12H2
InChIKeyXTTIAGDTVNICRZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.84
Rot. Bonds3

About 5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole

5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole (PubChem CID 142662617) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole
PubChem CID142662617
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole
SMILESFc1ccc(-c2cc(C=CC3CN4CCC3CC4)on2)cc1
InChIInChI=1S/C18H19FN2O/c19-16-4-1-14(2-5-16)18-11-17(22-20-18)6-3-15-12-21-9-7-13(15)8-10-21/h1-6,11,13,15H,7-10,12H2
InChIKeyXTTIAGDTVNICRZ-UHFFFAOYSA-N
XLogP3.84
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole?
The IUPAC name of 5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole (CID 142662617) is 5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole.
What is the SMILES notation for 5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole?
The canonical SMILES for 5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole is Fc1ccc(-c2cc(C=CC3CN4CCC3CC4)on2)cc1.
What is the InChIKey of 5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole?
The InChIKey is XTTIAGDTVNICRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c19-16-4-1-14(2-5-16)18-11-17(22-20-18)6-3-15-12-21-9-7-13(15)8-10-21/h1-6,11,13,15H,7-10,12H2.
What are the key properties of 5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole?
5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole has a molecular weight of 298.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole is sourced from PubChem (CID 142662617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).