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

C24H27FN6O — CID 162778049

IUPAC2-[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
SMILESC=C(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C24H27FN6O/c1-15(18-12-23(2)7-4-8-24(3,30-23)21(18)25)22-27-13-19(28-29-22)17-6-5-16(11-20(17)32)31-10-9-26-14-31/h5-6,9-11,13-14,18,21,30,32H,1,4,7-8,12H2,2-3H3/t18-,21+,23+,24-/m0/s1
InChIKeyDFXUKGLXZAAIAE-DAQNBYSMSA-N
MW434.52 g/mol
LogP4.09
Rot. Bonds4

About 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

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 (PubChem CID 162778049) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162778049
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name2-[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
SMILESC=C(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C24H27FN6O/c1-15(18-12-23(2)7-4-8-24(3,30-23)21(18)25)22-27-13-19(28-29-22)17-6-5-16(11-20(17)32)31-10-9-26-14-31/h5-6,9-11,13-14,18,21,30,32H,1,4,7-8,12H2,2-3H3/t18-,21+,23+,24-/m0/s1
InChIKeyDFXUKGLXZAAIAE-DAQNBYSMSA-N
XLogP4.09
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[3-[1-(3-azabicyclo[3.1.0]hexan-6-yl)ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777667
2-[3-(1-cyclopentylethenyl)-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 166971761
5-imidazol-1-yl-2-[3-(1-piperidin-4-ylethenyl)-1,2,4-triazin-6-yl]phenol
CID 162777617
2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 166971616
2-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368224
2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol
CID 162777997
2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777960
2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777891
2-[3-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777760
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
2-[3-[[(1S,2R,3R,5S,6R)-2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777701

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(N2)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is DFXUKGLXZAAIAE-DAQNBYSMSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-15(18-12-23(2)7-4-8-24(3,30-23)21(18)25)22-27-13-19(28-29-22)17-6-5-16(11-20(17)32)31-10-9-26-14-31/h5-6,9-11,13-14,18,21,30,32H,1,4,7-8,12H2,2-3H3/t18-,21+,23+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162778049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).