(4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane

C19H22FN3O — CID 11674278

IUPAC(4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane
SMILESCc1ccc(-c2ccc(O[C@H]3CCN4CCC[C@H]3C4)nn2)c(F)c1
InChIInChI=1S/C19H22FN3O/c1-13-4-5-15(16(20)11-13)17-6-7-19(22-21-17)24-18-8-10-23-9-2-3-14(18)12-23/h4-7,11,14,18H,2-3,8-10,12H2,1H3/t14-,18-/m0/s1
InChIKeyOANQLPSSCXRSPH-KSSFIOAISA-N
MW327.40 g/mol
LogP3.45
Rot. Bonds3

About (4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane

(4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane (PubChem CID 11674278) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is (4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane
PubChem CID11674278
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane
SMILESCc1ccc(-c2ccc(O[C@H]3CCN4CCC[C@H]3C4)nn2)c(F)c1
InChIInChI=1S/C19H22FN3O/c1-13-4-5-15(16(20)11-13)17-6-7-19(22-21-17)24-18-8-10-23-9-2-3-14(18)12-23/h4-7,11,14,18H,2-3,8-10,12H2,1H3/t14-,18-/m0/s1
InChIKeyOANQLPSSCXRSPH-KSSFIOAISA-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 (4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane?
The IUPAC name of (4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane (CID 11674278) is (4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane?
The canonical SMILES for (4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane is Cc1ccc(-c2ccc(O[C@H]3CCN4CCC[C@H]3C4)nn2)c(F)c1.
What is the InChIKey of (4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane?
The InChIKey is OANQLPSSCXRSPH-KSSFIOAISA-N. The full InChI is InChI=1S/C19H22FN3O/c1-13-4-5-15(16(20)11-13)17-6-7-19(22-21-17)24-18-8-10-23-9-2-3-14(18)12-23/h4-7,11,14,18H,2-3,8-10,12H2,1H3/t14-,18-/m0/s1.
What are the key properties of (4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane?
(4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane 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 (4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 11674278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).