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

C21H21FN4O2 — CID 154677059

IUPAC6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESOc1cc2cnccc2cc1-c1cnc(O[C@@H]2C[C@H]3CCC[C@H](N3)[C@H]2F)cn1
InChIInChI=1S/C21H21FN4O2/c22-21-16-3-1-2-14(26-16)8-19(21)28-20-11-24-17(10-25-20)15-6-12-4-5-23-9-13(12)7-18(15)27/h4-7,9-11,14,16,19,21,26-27H,1-3,8H2/t14-,16+,19-,21-/m1/s1
InChIKeyUUJJYHAEBMJHJA-JNRLJJHESA-N
MW380.42 g/mol
LogP3.40
Rot. Bonds3

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

6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677059) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 6-[5-[[(1S,2R,3R,5R)-2-fluoro-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-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677059
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESOc1cc2cnccc2cc1-c1cnc(O[C@@H]2C[C@H]3CCC[C@H](N3)[C@H]2F)cn1
InChIInChI=1S/C21H21FN4O2/c22-21-16-3-1-2-14(26-16)8-19(21)28-20-11-24-17(10-25-20)15-6-12-4-5-23-9-13(12)7-18(15)27/h4-7,9-11,14,16,19,21,26-27H,1-3,8H2/t14-,16+,19-,21-/m1/s1
InChIKeyUUJJYHAEBMJHJA-JNRLJJHESA-N
XLogP3.40
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-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-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (CID 154677059) is 6-[5-[[(1S,2R,3R,5R)-2-fluoro-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-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-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is Oc1cc2cnccc2cc1-c1cnc(O[C@@H]2C[C@H]3CCC[C@H](N3)[C@H]2F)cn1.
What is the InChIKey of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is UUJJYHAEBMJHJA-JNRLJJHESA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-21-16-3-1-2-14(26-16)8-19(21)28-20-11-24-17(10-25-20)15-6-12-4-5-23-9-13(12)7-18(15)27/h4-7,9-11,14,16,19,21,26-27H,1-3,8H2/t14-,16+,19-,21-/m1/s1.
What are the key properties of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 380.42 g/mol, XLogP of 3.40, 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-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).