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

C22H23FN4O2 — CID 154676973

IUPAC6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@]12CCC[C@H](C[C@@H](Oc3cnc(-c4cc5ccncc5cc4O)cn3)[C@@H]1F)N2
InChIInChI=1S/C22H23FN4O2/c1-22-5-2-3-15(27-22)9-19(21(22)23)29-20-12-25-17(11-26-20)16-7-13-4-6-24-10-14(13)8-18(16)28/h4,6-8,10-12,15,19,21,27-28H,2-3,5,9H2,1H3/t15-,19-,21+,22+/m1/s1
InChIKeyHEPRRKQTVSOPHD-VVBCARDSSA-N
MW394.45 g/mol
LogP3.79
Rot. Bonds3

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

6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154676973) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154676973
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@]12CCC[C@H](C[C@@H](Oc3cnc(-c4cc5ccncc5cc4O)cn3)[C@@H]1F)N2
InChIInChI=1S/C22H23FN4O2/c1-22-5-2-3-15(27-22)9-19(21(22)23)29-20-12-25-17(11-26-20)16-7-13-4-6-24-10-14(13)8-18(16)28/h4,6-8,10-12,15,19,21,27-28H,2-3,5,9H2,1H3/t15-,19-,21+,22+/m1/s1
InChIKeyHEPRRKQTVSOPHD-VVBCARDSSA-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-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (CID 154676973) is 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is C[C@]12CCC[C@H](C[C@@H](Oc3cnc(-c4cc5ccncc5cc4O)cn3)[C@@H]1F)N2.
What is the InChIKey of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is HEPRRKQTVSOPHD-VVBCARDSSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-22-5-2-3-15(27-22)9-19(21(22)23)29-20-12-25-17(11-26-20)16-7-13-4-6-24-10-14(13)8-18(16)28/h4,6-8,10-12,15,19,21,27-28H,2-3,5,9H2,1H3/t15-,19-,21+,22+/m1/s1.
What are the key properties of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-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-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154676973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).