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

C23H26FN5O — CID 154677100

IUPAC6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
SMILESCN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CCC[C@](C)(N2)[C@H]1F
InChIInChI=1S/C23H26FN5O/c1-23-6-3-4-16(28-23)10-19(22(23)24)29(2)21-13-26-18(12-27-21)17-8-14-5-7-25-11-15(14)9-20(17)30/h5,7-9,11-13,16,19,22,28,30H,3-4,6,10H2,1-2H3/t16-,19-,22+,23+/m1/s1
InChIKeyARCPRYNOHRAONG-AUUXCDECSA-N
MW407.49 g/mol
LogP3.84
Rot. Bonds3

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

6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677100) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677100
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
SMILESCN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CCC[C@](C)(N2)[C@H]1F
InChIInChI=1S/C23H26FN5O/c1-23-6-3-4-16(28-23)10-19(22(23)24)29(2)21-13-26-18(12-27-21)17-8-14-5-7-25-11-15(14)9-20(17)30/h5,7-9,11-13,16,19,22,28,30H,3-4,6,10H2,1-2H3/t16-,19-,22+,23+/m1/s1
InChIKeyARCPRYNOHRAONG-AUUXCDECSA-N
XLogP3.84
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-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-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol (CID 154677100) is 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol is CN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CCC[C@](C)(N2)[C@H]1F.
What is the InChIKey of 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is ARCPRYNOHRAONG-AUUXCDECSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-23-6-3-4-16(28-23)10-19(22(23)24)29(2)21-13-26-18(12-27-21)17-8-14-5-7-25-11-15(14)9-20(17)30/h5,7-9,11-13,16,19,22,28,30H,3-4,6,10H2,1-2H3/t16-,19-,22+,23+/m1/s1.
What are the key properties of 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 407.49 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).