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

C18H19F2N3O — CID 50939026

IUPAC(3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1cc(F)c(-c2ccc(O[C@H]3CN4CCC3CC4)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/t17-/m0/s1
InChIKeyQUVNZVHUMJPPGC-KRWDZBQOSA-N
MW331.37 g/mol
LogP3.20
Rot. Bonds3

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

(3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 50939026) has the molecular formula C18H19F2N3O and a molecular weight of 331.37 g/mol. Its IUPAC name is (3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID50939026
Molecular FormulaC18H19F2N3O
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1cc(F)c(-c2ccc(O[C@H]3CN4CCC3CC4)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/t17-/m0/s1
InChIKeyQUVNZVHUMJPPGC-KRWDZBQOSA-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 (3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 50939026) is (3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is Cc1cc(F)c(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)cc1F.
What is the InChIKey of (3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is QUVNZVHUMJPPGC-KRWDZBQOSA-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/t17-/m0/s1.
What are the key properties of (3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
(3R)-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 (3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 50939026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).