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

C22H25FN6O — CID 162777711

IUPAC6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
SMILESCN(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C22H25FN6O/c1-22-6-3-4-16(26-22)20(23)18(10-22)29(2)21-25-12-17(27-28-21)15-8-13-5-7-24-11-14(13)9-19(15)30/h5,7-9,11-12,16,18,20,26,30H,3-4,6,10H2,1-2H3/t16-,18+,20+,22+/m0/s1
InChIKeySDSZVJWUCCYYNX-HKBKIPCKSA-N
MW408.48 g/mol
LogP3.24
Rot. Bonds3

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

6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol (PubChem CID 162777711) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
PubChem CID162777711
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
SMILESCN(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C22H25FN6O/c1-22-6-3-4-16(26-22)20(23)18(10-22)29(2)21-25-12-17(27-28-21)15-8-13-5-7-24-11-14(13)9-19(15)30/h5,7-9,11-12,16,18,20,26,30H,3-4,6,10H2,1-2H3/t16-,18+,20+,22+/m0/s1
InChIKeySDSZVJWUCCYYNX-HKBKIPCKSA-N
XLogP3.24
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The IUPAC name of 6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol (CID 162777711) is 6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol is CN(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@H](N2)[C@H]1F.
What is the InChIKey of 6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The InChIKey is SDSZVJWUCCYYNX-HKBKIPCKSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-22-6-3-4-16(26-22)20(23)18(10-22)29(2)21-25-12-17(27-28-21)15-8-13-5-7-24-11-14(13)9-19(15)30/h5,7-9,11-12,16,18,20,26,30H,3-4,6,10H2,1-2H3/t16-,18+,20+,22+/m0/s1.
What are the key properties of 6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol has a molecular weight of 408.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(1R,3R,4R,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol is sourced from PubChem (CID 162777711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).