(3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

C18H20FN3O — CID 50914969

IUPAC(3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)c(F)c1
InChIInChI=1S/C18H20FN3O/c1-12-2-3-14(15(19)10-12)16-4-5-18(21-20-16)23-17-11-22-8-6-13(17)7-9-22/h2-5,10,13,17H,6-9,11H2,1H3/t17-/m0/s1
InChIKeyGDJTWWGJXFJUTQ-KRWDZBQOSA-N
MW313.38 g/mol
LogP3.06
Rot. Bonds3

About (3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

(3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 50914969) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is (3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID50914969
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name(3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)c(F)c1
InChIInChI=1S/C18H20FN3O/c1-12-2-3-14(15(19)10-12)16-4-5-18(21-20-16)23-17-11-22-8-6-13(17)7-9-22/h2-5,10,13,17H,6-9,11H2,1H3/t17-/m0/s1
InChIKeyGDJTWWGJXFJUTQ-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-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 50914969) is (3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is Cc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)c(F)c1.
What is the InChIKey of (3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is GDJTWWGJXFJUTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-12-2-3-14(15(19)10-12)16-4-5-18(21-20-16)23-17-11-22-8-6-13(17)7-9-22/h2-5,10,13,17H,6-9,11H2,1H3/t17-/m0/s1.
What are the key properties of (3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
(3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-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-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 50914969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).