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

C20H17FN4O2 — CID 154676975

IUPAC6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESOc1cc2cnccc2cc1-c1cnc(O[C@H]2C[C@@H]3C=C[C@@H](N3)[C@@H]2F)cn1
InChIInChI=1S/C20H17FN4O2/c21-20-15-2-1-13(25-15)7-18(20)27-19-10-23-16(9-24-19)14-5-11-3-4-22-8-12(11)6-17(14)26/h1-6,8-10,13,15,18,20,25-26H,7H2/t13-,15+,18-,20-/m0/s1
InChIKeyUZWUDXGOZBSXRZ-NZEZWHPISA-N
MW364.38 g/mol
LogP2.78
Rot. Bonds3

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

6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154676975) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154676975
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESOc1cc2cnccc2cc1-c1cnc(O[C@H]2C[C@@H]3C=C[C@@H](N3)[C@@H]2F)cn1
InChIInChI=1S/C20H17FN4O2/c21-20-15-2-1-13(25-15)7-18(20)27-19-10-23-16(9-24-19)14-5-11-3-4-22-8-12(11)6-17(14)26/h1-6,8-10,13,15,18,20,25-26H,7H2/t13-,15+,18-,20-/m0/s1
InChIKeyUZWUDXGOZBSXRZ-NZEZWHPISA-N
XLogP2.78
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-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-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (CID 154676975) is 6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is Oc1cc2cnccc2cc1-c1cnc(O[C@H]2C[C@@H]3C=C[C@@H](N3)[C@@H]2F)cn1.
What is the InChIKey of 6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is UZWUDXGOZBSXRZ-NZEZWHPISA-N. The full InChI is InChI=1S/C20H17FN4O2/c21-20-15-2-1-13(25-15)7-18(20)27-19-10-23-16(9-24-19)14-5-11-3-4-22-8-12(11)6-17(14)26/h1-6,8-10,13,15,18,20,25-26H,7H2/t13-,15+,18-,20-/m0/s1.
What are the key properties of 6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 364.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154676975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).