[(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate

C22H28BF5N2O3 — CID 11751836

About [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate

[(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate (PubChem CID 11751836) has the molecular formula C22H28BF5N2O3 and a molecular weight of 474.28 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate.

Molecular Properties

• Compound Name: [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate
• PubChem CID: 11751836
• Molecular Formula: C22H28BF5N2O3
• Molecular Weight: 474.28 g/mol
• Exact Mass: 474.21
• IUPAC Name: [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate
• SMILES: CC[C@H]1C[N+]2(F)CC[C@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12.F[B-](F)(F)F
• InChI: InChI=1S/C22H28FN2O3.BF4/c1-4-15-13-25(23)10-8-16(15)11-21(25)22(28-14(2)26)18-7-9-24-20-6-5-17(27-3)12-19(18)20;2-1(3,4)5/h5-7,9,12,15-16,21-22H,4,8,10-11,13H2,1-3H3;/q+1;-1/t15-,16-,21+,22-,25?;/m0./s1
• InChIKey: SRFFHHNCISIKHR-LZTQBMISSA-N
• XLogP: 5.67
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.28
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate?

The IUPAC name of [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate (CID 11751836) is [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate.

What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate?

The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate is CC[C@H]1C[N+]2(F)CC[C@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12.F[B-](F)(F)F.

What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate?

The InChIKey is SRFFHHNCISIKHR-LZTQBMISSA-N. The full InChI is InChI=1S/C22H28FN2O3.BF4/c1-4-15-13-25(23)10-8-16(15)11-21(25)22(28-14(2)26)18-7-9-24-20-6-5-17(27-3)12-19(18)20;2-1(3,4)5/h5-7,9,12,15-16,21-22H,4,8,10-11,13H2,1-3H3;/q+1;-1/t15-,16-,21+,22-,25?;/m0./s1.

What are the key properties of [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate?

[(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate has a molecular weight of 474.28 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate is sourced from PubChem (CID 11751836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).