3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

C18H19F2N3O — CID 67042233

IUPAC3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1cc(F)c(-c2ccc(OC3CN4CCC3CC4)nn2)cc1F
InChIInChI=1S/C18H19F2N3O/c1-11-8-15(20)13(9-14(11)19)16-2-3-18(22-21-16)24-17-10-23-6-4-12(17)5-7-23/h2-3,8-9,12,17H,4-7,10H2,1H3
InChIKeyQUVNZVHUMJPPGC-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.20
Rot. Bonds3

About 3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 67042233) has the molecular formula C18H19F2N3O and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID67042233
Molecular FormulaC18H19F2N3O
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1cc(F)c(-c2ccc(OC3CN4CCC3CC4)nn2)cc1F
InChIInChI=1S/C18H19F2N3O/c1-11-8-15(20)13(9-14(11)19)16-2-3-18(22-21-16)24-17-10-23-6-4-12(17)5-7-23/h2-3,8-9,12,17H,4-7,10H2,1H3
InChIKeyQUVNZVHUMJPPGC-UHFFFAOYSA-N
XLogP3.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 67042233) is 3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is Cc1cc(F)c(-c2ccc(OC3CN4CCC3CC4)nn2)cc1F.
What is the InChIKey of 3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is QUVNZVHUMJPPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O/c1-11-8-15(20)13(9-14(11)19)16-2-3-18(22-21-16)24-17-10-23-6-4-12(17)5-7-23/h2-3,8-9,12,17H,4-7,10H2,1H3.
What are the key properties of 3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 331.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 67042233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).