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

C21H21FN4O2 — CID 167360601

IUPAC7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol
SMILESOc1cc2ccncc2cc1-c1ccc(O[C@@H]2CC3CCCC(N3)[C@@H]2F)nn1
InChIInChI=1S/C21H21FN4O2/c22-21-17-3-1-2-14(24-17)10-19(21)28-20-5-4-16(25-26-20)15-8-13-11-23-7-6-12(13)9-18(15)27/h4-9,11,14,17,19,21,24,27H,1-3,10H2/t14?,17?,19-,21+/m1/s1
InChIKeyBXXFVKJLKDQVPG-SINLWHSASA-N
MW380.42 g/mol
LogP3.40
Rot. Bonds3

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

7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol (PubChem CID 167360601) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol.

Molecular Properties

Compound Name7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol
PubChem CID167360601
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol
SMILESOc1cc2ccncc2cc1-c1ccc(O[C@@H]2CC3CCCC(N3)[C@@H]2F)nn1
InChIInChI=1S/C21H21FN4O2/c22-21-17-3-1-2-14(24-17)10-19(21)28-20-5-4-16(25-26-20)15-8-13-11-23-7-6-12(13)9-18(15)27/h4-9,11,14,17,19,21,24,27H,1-3,10H2/t14?,17?,19-,21+/m1/s1
InChIKeyBXXFVKJLKDQVPG-SINLWHSASA-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 7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol?
The IUPAC name of 7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol (CID 167360601) is 7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol.
What is the SMILES notation for 7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol?
The canonical SMILES for 7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol is Oc1cc2ccncc2cc1-c1ccc(O[C@@H]2CC3CCCC(N3)[C@@H]2F)nn1.
What is the InChIKey of 7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol?
The InChIKey is BXXFVKJLKDQVPG-SINLWHSASA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-21-17-3-1-2-14(24-17)10-19(21)28-20-5-4-16(25-26-20)15-8-13-11-23-7-6-12(13)9-18(15)27/h4-9,11,14,17,19,21,24,27H,1-3,10H2/t14?,17?,19-,21+/m1/s1.
What are the key properties of 7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol?
7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-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 7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]isoquinolin-6-ol is sourced from PubChem (CID 167360601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).