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

C21H21FN4O2 — CID 167360517

IUPAC6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol
SMILESOc1cc2ncccc2cc1-c1ccc(O[C@H]2CC3CCCC(N3)[C@H]2F)nn1
InChIInChI=1S/C21H21FN4O2/c22-21-16-5-1-4-13(24-16)10-19(21)28-20-7-6-15(25-26-20)14-9-12-3-2-8-23-17(12)11-18(14)27/h2-3,6-9,11,13,16,19,21,24,27H,1,4-5,10H2/t13?,16?,19-,21+/m0/s1
InChIKeyQMICYVLASOGWHZ-RVFASVOYSA-N
MW380.42 g/mol
LogP3.40
Rot. Bonds3

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

6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol (PubChem CID 167360517) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol.

Molecular Properties

Compound Name6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol
PubChem CID167360517
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol
SMILESOc1cc2ncccc2cc1-c1ccc(O[C@H]2CC3CCCC(N3)[C@H]2F)nn1
InChIInChI=1S/C21H21FN4O2/c22-21-16-5-1-4-13(24-16)10-19(21)28-20-7-6-15(25-26-20)14-9-12-3-2-8-23-17(12)11-18(14)27/h2-3,6-9,11,13,16,19,21,24,27H,1,4-5,10H2/t13?,16?,19-,21+/m0/s1
InChIKeyQMICYVLASOGWHZ-RVFASVOYSA-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-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol?
The IUPAC name of 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol (CID 167360517) is 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol.
What is the SMILES notation for 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol?
The canonical SMILES for 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol is Oc1cc2ncccc2cc1-c1ccc(O[C@H]2CC3CCCC(N3)[C@H]2F)nn1.
What is the InChIKey of 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol?
The InChIKey is QMICYVLASOGWHZ-RVFASVOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-21-16-5-1-4-13(24-16)10-19(21)28-20-7-6-15(25-26-20)14-9-12-3-2-8-23-17(12)11-18(14)27/h2-3,6-9,11,13,16,19,21,24,27H,1,4-5,10H2/t13?,16?,19-,21+/m0/s1.
What are the key properties of 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol?
6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-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-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-7-ol is sourced from PubChem (CID 167360517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).