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

C21H23FN6O — CID 162777782

IUPAC6-[3-[[(1S,2R,3R,5R)-2-fluoro-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@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C21H23FN6O/c1-28(18-9-14-3-2-4-16(25-14)20(18)22)21-24-11-17(26-27-21)15-7-12-5-6-23-10-13(12)8-19(15)29/h5-8,10-11,14,16,18,20,25,29H,2-4,9H2,1H3/t14-,16+,18-,20-/m1/s1
InChIKeyBDQKBJUSWIBRLA-IHMNZUQTSA-N
MW394.45 g/mol
LogP2.85
Rot. Bonds3

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

6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol (PubChem CID 162777782) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
PubChem CID162777782
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name6-[3-[[(1S,2R,3R,5R)-2-fluoro-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@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C21H23FN6O/c1-28(18-9-14-3-2-4-16(25-14)20(18)22)21-24-11-17(26-27-21)15-7-12-5-6-23-10-13(12)8-19(15)29/h5-8,10-11,14,16,18,20,25,29H,2-4,9H2,1H3/t14-,16+,18-,20-/m1/s1
InChIKeyBDQKBJUSWIBRLA-IHMNZUQTSA-N
XLogP2.85
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The IUPAC name of 6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol (CID 162777782) is 6-[3-[[(1S,2R,3R,5R)-2-fluoro-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-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[3-[[(1S,2R,3R,5R)-2-fluoro-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@H]2CCC[C@H](N2)[C@H]1F.
What is the InChIKey of 6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The InChIKey is BDQKBJUSWIBRLA-IHMNZUQTSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-28(18-9-14-3-2-4-16(25-14)20(18)22)21-24-11-17(26-27-21)15-7-12-5-6-23-10-13(12)8-19(15)29/h5-8,10-11,14,16,18,20,25,29H,2-4,9H2,1H3/t14-,16+,18-,20-/m1/s1.
What are the key properties of 6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol has a molecular weight of 394.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol is sourced from PubChem (CID 162777782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).