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

C19H22FN3O — CID 68625027

IUPAC(2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2ccc(O[C@H]3C4CCN(CC4)[C@@H]3C)nn2)c(F)c1
InChIInChI=1S/C19H22FN3O/c1-12-3-4-15(16(20)11-12)17-5-6-18(22-21-17)24-19-13(2)23-9-7-14(19)8-10-23/h3-6,11,13-14,19H,7-10H2,1-2H3/t13-,19-/m1/s1
InChIKeyXFPLHZBTLAHMRO-BFUOFWGJSA-N
MW327.40 g/mol
LogP3.45
Rot. Bonds3

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

(2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane (PubChem CID 68625027) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is (2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
PubChem CID68625027
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2ccc(O[C@H]3C4CCN(CC4)[C@@H]3C)nn2)c(F)c1
InChIInChI=1S/C19H22FN3O/c1-12-3-4-15(16(20)11-12)17-5-6-18(22-21-17)24-19-13(2)23-9-7-14(19)8-10-23/h3-6,11,13-14,19H,7-10H2,1-2H3/t13-,19-/m1/s1
InChIKeyXFPLHZBTLAHMRO-BFUOFWGJSA-N
XLogP3.45
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane (CID 68625027) is (2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane is Cc1ccc(-c2ccc(O[C@H]3C4CCN(CC4)[C@@H]3C)nn2)c(F)c1.
What is the InChIKey of (2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
The InChIKey is XFPLHZBTLAHMRO-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-12-3-4-15(16(20)11-12)17-5-6-18(22-21-17)24-19-13(2)23-9-7-14(19)8-10-23/h3-6,11,13-14,19H,7-10H2,1-2H3/t13-,19-/m1/s1.
What are the key properties of (2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
(2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane has a molecular weight of 327.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68625027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).