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

C23H24FN5O — CID 166580135

IUPAC6-[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
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@]2(C)CC[C@@](C)(N2)[C@@H]1F
InChIInChI=1S/C23H24FN5O/c1-13(17-10-22(2)5-6-23(3,29-22)20(17)24)18-12-26-21(28-27-18)16-8-14-4-7-25-11-15(14)9-19(16)30/h4,7-9,11-12,17,20,29-30H,1,5-6,10H2,2-3H3/t17-,20-,22+,23-/m1/s1
InChIKeyJEHZUTNZGQNHLK-ZZNFJVAJSA-N
MW405.48 g/mol
LogP4.06
Rot. Bonds3

About 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

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 (PubChem CID 166580135) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID166580135
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name6-[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
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@]2(C)CC[C@@](C)(N2)[C@@H]1F
InChIInChI=1S/C23H24FN5O/c1-13(17-10-22(2)5-6-23(3,29-22)20(17)24)18-12-26-21(28-27-18)16-8-14-4-7-25-11-15(14)9-19(16)30/h4,7-9,11-12,17,20,29-30H,1,5-6,10H2,2-3H3/t17-,20-,22+,23-/m1/s1
InChIKeyJEHZUTNZGQNHLK-ZZNFJVAJSA-N
XLogP4.06
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@]2(C)CC[C@@](C)(N2)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is JEHZUTNZGQNHLK-ZZNFJVAJSA-N. The full InChI is InChI=1S/C23H24FN5O/c1-13(17-10-22(2)5-6-23(3,29-22)20(17)24)18-12-26-21(28-27-18)16-8-14-4-7-25-11-15(14)9-19(16)30/h4,7-9,11-12,17,20,29-30H,1,5-6,10H2,2-3H3/t17-,20-,22+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 405.48 g/mol, XLogP of 4.06, 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,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 is sourced from PubChem (CID 166580135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).