2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

C22H23FN6O — CID 166579956

IUPAC2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESC[C@]12CCCC(C/C(=C\c3cnc(-c4ccc(-n5ccnc5)cc4O)nn3)[C@H]1F)N2
InChIInChI=1S/C22H23FN6O/c1-22-6-2-3-15(26-22)9-14(20(22)23)10-16-12-25-21(28-27-16)18-5-4-17(11-19(18)30)29-8-7-24-13-29/h4-5,7-8,10-13,15,20,26,30H,2-3,6,9H2,1H3/b14-10+/t15?,20-,22+/m1/s1
InChIKeyGNWJKUYIQOIHCA-XKEKBJNDSA-N
MW406.47 g/mol
LogP3.46
Rot. Bonds3

About 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 166579956) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID166579956
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESC[C@]12CCCC(C/C(=C\c3cnc(-c4ccc(-n5ccnc5)cc4O)nn3)[C@H]1F)N2
InChIInChI=1S/C22H23FN6O/c1-22-6-2-3-15(26-22)9-14(20(22)23)10-16-12-25-21(28-27-16)18-5-4-17(11-19(18)30)29-8-7-24-13-29/h4-5,7-8,10-13,15,20,26,30H,2-3,6,9H2,1H3/b14-10+/t15?,20-,22+/m1/s1
InChIKeyGNWJKUYIQOIHCA-XKEKBJNDSA-N
XLogP3.46
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305369
2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305198
2-[6-[(E)-[(2S)-2-fluorocyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167306028
2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305211
2-[6-[(Z)-4-azaspiro[2.5]octan-7-ylidenemethyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 155047408
6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
CID 167368025
5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol
CID 167368876
2-[5-[(Z)-[(2S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368571
5-imidazol-1-yl-2-[6-[[(1S,3R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]phenol
CID 166580362
2-[6-[(Z)-[(2S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370110
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579919
2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305899

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (CID 166579956) is 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is C[C@]12CCCC(C/C(=C\c3cnc(-c4ccc(-n5ccnc5)cc4O)nn3)[C@H]1F)N2.
What is the InChIKey of 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is GNWJKUYIQOIHCA-XKEKBJNDSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-22-6-2-3-15(26-22)9-14(20(22)23)10-16-12-25-21(28-27-16)18-5-4-17(11-19(18)30)29-8-7-24-13-29/h4-5,7-8,10-13,15,20,26,30H,2-3,6,9H2,1H3/b14-10+/t15?,20-,22+/m1/s1.
What are the key properties of 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 406.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 166579956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).