2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol

C23H24FN5O — CID 167369498

IUPAC2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESC=C(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2CC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C23H24FN5O/c1-14(18-11-15-7-8-23(2,26-15)22(18)24)19-5-6-20(28-27-19)17-4-3-16(12-21(17)30)29-10-9-25-13-29/h3-6,9-10,12-13,15,18,22,26,30H,1,7-8,11H2,2H3/t15?,18-,22+,23-/m0/s1
InChIKeyLPYLYXJVRARACS-VLRNVQMCSA-N
MW405.48 g/mol
LogP3.92
Rot. Bonds4

About 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 167369498) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID167369498
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESC=C(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2CC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C23H24FN5O/c1-14(18-11-15-7-8-23(2,26-15)22(18)24)19-5-6-20(28-27-19)17-4-3-16(12-21(17)30)29-10-9-25-13-29/h3-6,9-10,12-13,15,18,22,26,30H,1,7-8,11H2,2H3/t15?,18-,22+,23-/m0/s1
InChIKeyLPYLYXJVRARACS-VLRNVQMCSA-N
XLogP3.92
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777944
2-[3-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777955
2-[6-[[(1S,5S,6S)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369976
2-[6-[[(1S,5S,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369685
2-[3-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 162777899
2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 162777719
2-[5-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 154677028
2-[6-[[(1R,4R,5S,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847679
2-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778049
2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847729
2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369792
2-[6-[1-[(1R,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]ethenyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167306030

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol (CID 167369498) is 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol is C=C(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2CC[C@](C)(N2)[C@@H]1F.
What is the InChIKey of 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is LPYLYXJVRARACS-VLRNVQMCSA-N. The full InChI is InChI=1S/C23H24FN5O/c1-14(18-11-15-7-8-23(2,26-15)22(18)24)19-5-6-20(28-27-19)17-4-3-16(12-21(17)30)29-10-9-25-13-29/h3-6,9-10,12-13,15,18,22,26,30H,1,7-8,11H2,2H3/t15?,18-,22+,23-/m0/s1.
What are the key properties of 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 405.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167369498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).