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

C20H21FN6O2 — CID 162372931

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESOc1cc(-n2ccnn2)ccc1-c1ccc(O[C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)nn1
InChIInChI=1S/C20H21FN6O2/c21-20-16-3-1-2-12(23-16)10-18(20)29-19-7-6-15(24-25-19)14-5-4-13(11-17(14)28)27-9-8-22-26-27/h4-9,11-12,16,18,20,23,28H,1-3,10H2/t12-,16+,18-,20+/m0/s1
InChIKeyINFHVOBUGURBNN-GPZWCRHOSA-N
MW396.43 g/mol
LogP2.43
Rot. Bonds4

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

2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol (PubChem CID 162372931) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
PubChem CID162372931
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESOc1cc(-n2ccnn2)ccc1-c1ccc(O[C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)nn1
InChIInChI=1S/C20H21FN6O2/c21-20-16-3-1-2-12(23-16)10-18(20)29-19-7-6-15(24-25-19)14-5-4-13(11-17(14)28)27-9-8-22-26-27/h4-9,11-12,16,18,20,23,28H,1-3,10H2/t12-,16+,18-,20+/m0/s1
InChIKeyINFHVOBUGURBNN-GPZWCRHOSA-N
XLogP2.43
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol (CID 162372931) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol is Oc1cc(-n2ccnn2)ccc1-c1ccc(O[C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)nn1.
What is the InChIKey of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The InChIKey is INFHVOBUGURBNN-GPZWCRHOSA-N. The full InChI is InChI=1S/C20H21FN6O2/c21-20-16-3-1-2-12(23-16)10-18(20)29-19-7-6-15(24-25-19)14-5-4-13(11-17(14)28)27-9-8-22-26-27/h4-9,11-12,16,18,20,23,28H,1-3,10H2/t12-,16+,18-,20+/m0/s1.
What are the key properties of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol has a molecular weight of 396.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol is sourced from PubChem (CID 162372931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).