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

C21H20FN5O2 — CID 162778147

IUPAC6-[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
SMILESC[C@@]12C=C[C@@](C)(N1)[C@H](F)[C@@H](Oc1ncc(-c3cc4ccncc4cc3O)nn1)C2
InChIInChI=1S/C21H20FN5O2/c1-20-4-5-21(2,27-20)18(22)17(9-20)29-19-24-11-15(25-26-19)14-7-12-3-6-23-10-13(12)8-16(14)28/h3-8,10-11,17-18,27-28H,9H2,1-2H3/t17-,18+,20-,21+/m0/s1
InChIKeySIWYUVMROSDDOX-IZZBFERCSA-N
MW393.42 g/mol
LogP2.96
Rot. Bonds3

About 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

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 (PubChem CID 162778147) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID162778147
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name6-[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
SMILESC[C@@]12C=C[C@@](C)(N1)[C@H](F)[C@@H](Oc1ncc(-c3cc4ccncc4cc3O)nn1)C2
InChIInChI=1S/C21H20FN5O2/c1-20-4-5-21(2,27-20)18(22)17(9-20)29-19-24-11-15(25-26-19)14-7-12-3-6-23-10-13(12)8-16(14)28/h3-8,10-11,17-18,27-28H,9H2,1-2H3/t17-,18+,20-,21+/m0/s1
InChIKeySIWYUVMROSDDOX-IZZBFERCSA-N
XLogP2.96
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
6-[3-[[(1R,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777709
(1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol
CID 166971503
2-[6-[[(1S,2S,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 166579878
6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580046
6-[3-[1-[(1R,2S,5R)-5-ethyl-2-fluoro-5-methylcyclohex-3-en-1-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 166971823
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol
CID 170630112
6-[3-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 166971660
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12C=C[C@@](C)(N1)[C@H](F)[C@@H](Oc1ncc(-c3cc4ccncc4cc3O)nn1)C2.
What is the InChIKey of 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?
The InChIKey is SIWYUVMROSDDOX-IZZBFERCSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-20-4-5-21(2,27-20)18(22)17(9-20)29-19-24-11-15(25-26-19)14-7-12-3-6-23-10-13(12)8-16(14)28/h3-8,10-11,17-18,27-28H,9H2,1-2H3/t17-,18+,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162778147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).