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

C20H25FN4O — CID 77302148

IUPACN-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1cc(-c2ccc(NC3C4CCN(CC4)C3C)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)
InChIKeyFSQWEQOCPHTPLI-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.49
Rot. Bonds4

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

N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 77302148) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID77302148
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC NameN-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1cc(-c2ccc(NC3C4CCN(CC4)C3C)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)
InChIKeyFSQWEQOCPHTPLI-UHFFFAOYSA-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 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 N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 77302148) is 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 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 N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is COc1cc(-c2ccc(NC3C4CCN(CC4)C3C)nn2)c(F)cc1C.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of N-[6-(2-fluoro-5-methoxy-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
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 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 77302148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).