7-[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-6-ol

C22H25FN6O — CID 163740208

IUPAC7-[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-6-ol
SMILESCN(c1ncc(-c2cc3cnccc3cc2O)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)15-8-14-11-24-7-5-13(14)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
InChIKeyLHBXABWCXBXQOJ-HKBKIPCKSA-N
MW408.48 g/mol
LogP3.24
Rot. Bonds3

About 7-[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-6-ol

7-[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-6-ol (PubChem CID 163740208) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 7-[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-6-ol.

Molecular Properties

Compound Name7-[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-6-ol
PubChem CID163740208
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name7-[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-6-ol
SMILESCN(c1ncc(-c2cc3cnccc3cc2O)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)15-8-14-11-24-7-5-13(14)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
InChIKeyLHBXABWCXBXQOJ-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 7-[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-6-ol with MolForge

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Related Compounds

7-(6-(Methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)isoquinolin-6-ol
CID 136607554
US11208399, Example 43
CID 155284538
5-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887391
5-(7-Fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol
CID 156887537
2-[3-(3-Ethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887659
5-(1-Methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536927
2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
CID 166518667
2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol
CID 166518684
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol
CID 139536441
5-(3-Fluoro-1-methylpyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536524
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-a]pyrazin-6-ylphenol
CID 139536545
5-(5-Fluoropyrimidin-2-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536558

Frequently Asked Questions

What is the IUPAC name of 7-[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-6-ol?
The IUPAC name of 7-[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-6-ol (CID 163740208) is 7-[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-6-ol.
What is the SMILES notation for 7-[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-6-ol?
The canonical SMILES for 7-[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-6-ol is CN(c1ncc(-c2cc3cnccc3cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@H](N2)[C@H]1F.
What is the InChIKey of 7-[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-6-ol?
The InChIKey is LHBXABWCXBXQOJ-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)15-8-14-11-24-7-5-13(14)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 7-[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-6-ol?
7-[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-6-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 7-[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-6-ol is sourced from PubChem (CID 163740208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).