(3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane

C18H20FN3O — CID 68810811

IUPAC(3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(F)c(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)c1
InChIInChI=1S/C18H20FN3O/c1-12-2-3-16(19)15(8-12)14-9-20-18(21-10-14)23-17-11-22-6-4-13(17)5-7-22/h2-3,8-10,13,17H,4-7,11H2,1H3/t17-/m0/s1
InChIKeyAAUOULDRMXEUPY-KRWDZBQOSA-N
MW313.38 g/mol
LogP3.06
Rot. Bonds3

About (3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane

(3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 68810811) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is (3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID68810811
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name(3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(F)c(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)c1
InChIInChI=1S/C18H20FN3O/c1-12-2-3-16(19)15(8-12)14-9-20-18(21-10-14)23-17-11-22-6-4-13(17)5-7-22/h2-3,8-10,13,17H,4-7,11H2,1H3/t17-/m0/s1
InChIKeyAAUOULDRMXEUPY-KRWDZBQOSA-N
XLogP3.06
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane (CID 68810811) is (3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane is Cc1ccc(F)c(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)c1.
What is the InChIKey of (3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is AAUOULDRMXEUPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-12-2-3-16(19)15(8-12)14-9-20-18(21-10-14)23-17-11-22-6-4-13(17)5-7-22/h2-3,8-10,13,17H,4-7,11H2,1H3/t17-/m0/s1.
What are the key properties of (3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
(3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 313.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68810811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).