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

C22H25FN6O — CID 162778076

IUPAC7-[3-[[(1R,3R,4R)-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)CCCC(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-/m1/s1
InChIKeyLHBXABWCXBXQOJ-XIBWTZIMSA-N
MW408.48 g/mol
LogP3.24
Rot. Bonds3

About 7-[3-[[(1R,3R,4R)-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)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-6-ol (PubChem CID 162778076) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 7-[3-[[(1R,3R,4R)-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)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-6-ol
PubChem CID162778076
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name7-[3-[[(1R,3R,4R)-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)CCCC(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-/m1/s1
InChIKeyLHBXABWCXBXQOJ-XIBWTZIMSA-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)-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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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(1R,3R,4R)-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)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-6-ol (CID 162778076) is 7-[3-[[(1R,3R,4R)-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)-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)-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)CCCC(N2)[C@H]1F.
What is the InChIKey of 7-[3-[[(1R,3R,4R)-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-XIBWTZIMSA-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-/m1/s1.
What are the key properties of 7-[3-[[(1R,3R,4R)-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)-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)-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 162778076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).