(2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C20H25FN4O — CID 67492070

IUPAC(2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1cc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nn2)c(F)cc1C
InChIInChI=1S/C20H25FN4O/c1-12-10-16(21)15(11-18(12)26-3)17-4-5-19(24-23-17)22-20-13(2)25-8-6-14(20)7-9-25/h4-5,10-11,13-14,20H,6-9H2,1-3H3,(H,22,24)/t13-,20-/m1/s1
InChIKeyFSQWEQOCPHTPLI-ZUOKHONESA-N
MW356.45 g/mol
LogP3.49
Rot. Bonds4

About (2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67492070) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is (2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67492070
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name(2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1cc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nn2)c(F)cc1C
InChIInChI=1S/C20H25FN4O/c1-12-10-16(21)15(11-18(12)26-3)17-4-5-19(24-23-17)22-20-13(2)25-8-6-14(20)7-9-25/h4-5,10-11,13-14,20H,6-9H2,1-3H3,(H,22,24)/t13-,20-/m1/s1
InChIKeyFSQWEQOCPHTPLI-ZUOKHONESA-N
XLogP3.49
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 67492070) is (2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is COc1cc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nn2)c(F)cc1C.
What is the InChIKey of (2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is FSQWEQOCPHTPLI-ZUOKHONESA-N. The full InChI is InChI=1S/C20H25FN4O/c1-12-10-16(21)15(11-18(12)26-3)17-4-5-19(24-23-17)22-20-13(2)25-8-6-14(20)7-9-25/h4-5,10-11,13-14,20H,6-9H2,1-3H3,(H,22,24)/t13-,20-/m1/s1.
What are the key properties of (2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 356.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67492070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).