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

C21H21FN4O2 — CID 162372882

IUPAC7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol
SMILESOc1cc2cccnc2cc1-c1ccc(O[C@H]2C[C@@H]3CCC[C@@H](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)14-11-17-12(9-18(14)27)3-2-8-23-17/h2-3,6-9,11,13,16,19,21,24,27H,1,4-5,10H2/t13-,16+,19-,21+/m0/s1
InChIKeyUIUWHVPQYDSDKD-PHVMSGICSA-N
MW380.42 g/mol
LogP3.40
Rot. Bonds3

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

7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol (PubChem CID 162372882) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol.

Molecular Properties

Compound Name7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol
PubChem CID162372882
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol
SMILESOc1cc2cccnc2cc1-c1ccc(O[C@H]2C[C@@H]3CCC[C@@H](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)14-11-17-12(9-18(14)27)3-2-8-23-17/h2-3,6-9,11,13,16,19,21,24,27H,1,4-5,10H2/t13-,16+,19-,21+/m0/s1
InChIKeyUIUWHVPQYDSDKD-PHVMSGICSA-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-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol?
The IUPAC name of 7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol (CID 162372882) is 7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol.
What is the SMILES notation for 7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol?
The canonical SMILES for 7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol is Oc1cc2cccnc2cc1-c1ccc(O[C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)nn1.
What is the InChIKey of 7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol?
The InChIKey is UIUWHVPQYDSDKD-PHVMSGICSA-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)14-11-17-12(9-18(14)27)3-2-8-23-17/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 7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol?
7-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-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-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]quinolin-6-ol is sourced from PubChem (CID 162372882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).