6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol

C23H24FN5O — CID 162778123

IUPAC6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
SMILESC[C@]12CCC[C@](C)(N1)[C@@H](F)/C(=C/c1ncc(-c3cc4ccncc4cc3O)nn1)C2
InChIInChI=1S/C23H24FN5O/c1-22-5-3-6-23(2,29-22)21(24)15(11-22)10-20-26-13-18(27-28-20)17-8-14-4-7-25-12-16(14)9-19(17)30/h4,7-10,12-13,21,29-30H,3,5-6,11H2,1-2H3/b15-10+/t21-,22+,23-/m0/s1
InChIKeyDOGFXYWIZOXIEZ-FGAOFWEESA-N
MW405.48 g/mol
LogP4.21
Rot. Bonds2

About 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol

6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol (PubChem CID 162778123) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
PubChem CID162778123
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
SMILESC[C@]12CCC[C@](C)(N1)[C@@H](F)/C(=C/c1ncc(-c3cc4ccncc4cc3O)nn1)C2
InChIInChI=1S/C23H24FN5O/c1-22-5-3-6-23(2,29-22)21(24)15(11-22)10-20-26-13-18(27-28-20)17-8-14-4-7-25-12-16(14)9-19(17)30/h4,7-10,12-13,21,29-30H,3,5-6,11H2,1-2H3/b15-10+/t21-,22+,23-/m0/s1
InChIKeyDOGFXYWIZOXIEZ-FGAOFWEESA-N
XLogP4.21
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol with MolForge

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Related Compounds

6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
CID 167370102
6-[3-[(Z)-[(1S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777812
6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162778154
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
6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
CID 167369697
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
6-[3-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 166971660
6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
CID 154677137
6-[3-[[(1R,2S,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162778147
2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778036
6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154677166
6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol
CID 167369896

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The IUPAC name of 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol (CID 162778123) is 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol is C[C@]12CCC[C@](C)(N1)[C@@H](F)/C(=C/c1ncc(-c3cc4ccncc4cc3O)nn1)C2.
What is the InChIKey of 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The InChIKey is DOGFXYWIZOXIEZ-FGAOFWEESA-N. The full InChI is InChI=1S/C23H24FN5O/c1-22-5-3-6-23(2,29-22)21(24)15(11-22)10-20-26-13-18(27-28-20)17-8-14-4-7-25-12-16(14)9-19(17)30/h4,7-10,12-13,21,29-30H,3,5-6,11H2,1-2H3/b15-10+/t21-,22+,23-/m0/s1.
What are the key properties of 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol has a molecular weight of 405.48 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol is sourced from PubChem (CID 162778123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).