6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol

C22H23FN4O2 — CID 154677137

IUPAC6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@@]12CC[C@@](C)(N1)[C@@H](F)[C@@H](Oc1cnc(-c3cc4ccncc4cc3O)cn1)C2
InChIInChI=1S/C22H23FN4O2/c1-21-4-5-22(2,27-21)20(23)18(9-21)29-19-12-25-16(11-26-19)15-7-13-3-6-24-10-14(13)8-17(15)28/h3,6-8,10-12,18,20,27-28H,4-5,9H2,1-2H3/t18-,20-,21-,22+/m0/s1
InChIKeyQZSIDISDGYTGRN-JKLQHZFJSA-N
MW394.45 g/mol
LogP3.79
Rot. Bonds3

About 6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol

6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677137) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677137
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@@]12CC[C@@](C)(N1)[C@@H](F)[C@@H](Oc1cnc(-c3cc4ccncc4cc3O)cn1)C2
InChIInChI=1S/C22H23FN4O2/c1-21-4-5-22(2,27-21)20(23)18(9-21)29-19-12-25-16(11-26-19)15-7-13-3-6-24-10-14(13)8-17(15)28/h3,6-8,10-12,18,20,27-28H,4-5,9H2,1-2H3/t18-,20-,21-,22+/m0/s1
InChIKeyQZSIDISDGYTGRN-JKLQHZFJSA-N
XLogP3.79
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]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-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (CID 154677137) is 6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is C[C@@]12CC[C@@](C)(N1)[C@@H](F)[C@@H](Oc1cnc(-c3cc4ccncc4cc3O)cn1)C2.
What is the InChIKey of 6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is QZSIDISDGYTGRN-JKLQHZFJSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-21-4-5-22(2,27-21)20(23)18(9-21)29-19-12-25-16(11-26-19)15-7-13-3-6-24-10-14(13)8-17(15)28/h3,6-8,10-12,18,20,27-28H,4-5,9H2,1-2H3/t18-,20-,21-,22+/m0/s1.
What are the key properties of 6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 394.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).