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

C22H22FN5O — CID 166580559

IUPAC6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C22H22FN5O/c1-12(16-9-15-3-2-4-18(26-15)21(16)23)19-11-25-22(28-27-19)17-7-13-5-6-24-10-14(13)8-20(17)29/h5-8,10-11,15-16,18,21,26,29H,1-4,9H2/t15-,16+,18+,21+/m1/s1
InChIKeyUJXKHWUAAXWJBO-JQZBISMTSA-N
MW391.45 g/mol
LogP3.67
Rot. Bonds3

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

6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol (PubChem CID 166580559) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
PubChem CID166580559
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C22H22FN5O/c1-12(16-9-15-3-2-4-18(26-15)21(16)23)19-11-25-22(28-27-19)17-7-13-5-6-24-10-14(13)8-20(17)29/h5-8,10-11,15-16,18,21,26,29H,1-4,9H2/t15-,16+,18+,21+/m1/s1
InChIKeyUJXKHWUAAXWJBO-JQZBISMTSA-N
XLogP3.67
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[6-[1-[(1R,3R,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580059
6-[6-[1-[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580135
6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 167305999
6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777782
6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
CID 154677080
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
4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369353
6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580547
6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 167305162
6-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-7-ol
CID 154987955
4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167370204
2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580153

Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol (CID 166580559) is 6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol is C=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@H]1F.
What is the InChIKey of 6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The InChIKey is UJXKHWUAAXWJBO-JQZBISMTSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-12(16-9-15-3-2-4-18(26-15)21(16)23)19-11-25-22(28-27-19)17-7-13-5-6-24-10-14(13)8-20(17)29/h5-8,10-11,15-16,18,21,26,29H,1-4,9H2/t15-,16+,18+,21+/m1/s1.
What are the key properties of 6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol has a molecular weight of 391.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 166580559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).