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

C25H28FN5O — CID 167306030

IUPAC2-[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
SMILESC=C(c1cnc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(C2)[C@@H]1F
InChIInChI=1S/C25H28FN5O/c1-16(19-12-24(2)7-4-8-25(3,14-24)22(19)26)20-13-28-23(30-29-20)18-6-5-17(11-21(18)32)31-10-9-27-15-31/h5-6,9-11,13,15,19,22,32H,1,4,7-8,12,14H2,2-3H3/t19-,22+,24+,25+/m0/s1
InChIKeyZESDCFAUVKSLHV-WUBOSGNUSA-N
MW433.53 g/mol
LogP5.39
Rot. Bonds4

About 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

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 (PubChem CID 167306030) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167306030
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name2-[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
SMILESC=C(c1cnc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(C2)[C@@H]1F
InChIInChI=1S/C25H28FN5O/c1-16(19-12-24(2)7-4-8-25(3,14-24)22(19)26)20-13-28-23(30-29-20)18-6-5-17(11-21(18)32)31-10-9-27-15-31/h5-6,9-11,13,15,19,22,32H,1,4,7-8,12,14H2,2-3H3/t19-,22+,24+,25+/m0/s1
InChIKeyZESDCFAUVKSLHV-WUBOSGNUSA-N
XLogP5.39
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1cnc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(C2)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is ZESDCFAUVKSLHV-WUBOSGNUSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-16(19-12-24(2)7-4-8-25(3,14-24)22(19)26)20-13-28-23(30-29-20)18-6-5-17(11-21(18)32)31-10-9-27-15-31/h5-6,9-11,13,15,19,22,32H,1,4,7-8,12,14H2,2-3H3/t19-,22+,24+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.53 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167306030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).