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

C22H20FN5O — CID 166580059

IUPAC6-[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
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@]2(C)C=CC(N2)[C@@H]1F
InChIInChI=1S/C22H20FN5O/c1-12(16-9-22(2)5-3-17(26-22)20(16)23)18-11-25-21(28-27-18)15-7-13-4-6-24-10-14(13)8-19(15)29/h3-8,10-11,16-17,20,26,29H,1,9H2,2H3/t16-,17?,20-,22+/m1/s1
InChIKeyDJOSBORWKWPMLA-DEMPBZRYSA-N
MW389.43 g/mol
LogP3.45
Rot. Bonds3

About 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

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 (PubChem CID 166580059) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID166580059
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name6-[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
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@]2(C)C=CC(N2)[C@@H]1F
InChIInChI=1S/C22H20FN5O/c1-12(16-9-22(2)5-3-17(26-22)20(16)23)18-11-25-21(28-27-18)15-7-13-4-6-24-10-14(13)8-19(15)29/h3-8,10-11,16-17,20,26,29H,1,9H2,2H3/t16-,17?,20-,22+/m1/s1
InChIKeyDJOSBORWKWPMLA-DEMPBZRYSA-N
XLogP3.45
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@]2(C)C=CC(N2)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is DJOSBORWKWPMLA-DEMPBZRYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-12(16-9-22(2)5-3-17(26-22)20(16)23)18-11-25-21(28-27-18)15-7-13-4-6-24-10-14(13)8-19(15)29/h3-8,10-11,16-17,20,26,29H,1,9H2,2H3/t16-,17?,20-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 389.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166580059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).