5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid

C21H21F3N4O4 — CID 87257859

IUPAC5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[O-][N+]12CCC(CC1)[C@@H](Oc1ccc(-c3ccc4[nH]ccc4c3)nn1)C2
InChIInChI=1S/C19H20N4O2.C2HF3O2/c24-23-9-6-13(7-10-23)18(12-23)25-19-4-3-17(21-22-19)14-1-2-16-15(11-14)5-8-20-16;3-2(4,5)1(6)7/h1-5,8,11,13,18,20H,6-7,9-10,12H2;(H,6,7)/t13?,18-,23?;/m0./s1
InChIKeyNWBHXJURRZVJHI-GDZMGYIQSA-N
MW450.42 g/mol
LogP3.74
Rot. Bonds3

About 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid

5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid (PubChem CID 87257859) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid
PubChem CID87257859
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[O-][N+]12CCC(CC1)[C@@H](Oc1ccc(-c3ccc4[nH]ccc4c3)nn1)C2
InChIInChI=1S/C19H20N4O2.C2HF3O2/c24-23-9-6-13(7-10-23)18(12-23)25-19-4-3-17(21-22-19)14-1-2-16-15(11-14)5-8-20-16;3-2(4,5)1(6)7/h1-5,8,11,13,18,20H,6-7,9-10,12H2;(H,6,7)/t13?,18-,23?;/m0./s1
InChIKeyNWBHXJURRZVJHI-GDZMGYIQSA-N
XLogP3.74
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid (CID 87257859) is 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[O-][N+]12CCC(CC1)[C@@H](Oc1ccc(-c3ccc4[nH]ccc4c3)nn1)C2.
What is the InChIKey of 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid?
The InChIKey is NWBHXJURRZVJHI-GDZMGYIQSA-N. The full InChI is InChI=1S/C19H20N4O2.C2HF3O2/c24-23-9-6-13(7-10-23)18(12-23)25-19-4-3-17(21-22-19)14-1-2-16-15(11-14)5-8-20-16;3-2(4,5)1(6)7/h1-5,8,11,13,18,20H,6-7,9-10,12H2;(H,6,7)/t13?,18-,23?;/m0./s1.
What are the key properties of 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid?
5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid has a molecular weight of 450.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87257859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).