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

C20H26FN2O2+ — CID 177422827

IUPAC(R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESCC[C@H]1C[N@+]2(F)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H26FN2O2/c1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h4-6,8,11,13-14,19-20,24H,3,7,9-10,12H2,1-2H3/q+1/t13-,14-,19-,20+,23+/m0/s1
InChIKeyKNLRGDWBYQXLIN-JTPGJWQASA-N
MW345.44 g/mol
LogP3.80
Rot. Bonds4

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

(R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 177422827) has the molecular formula C20H26FN2O2+ and a molecular weight of 345.44 g/mol. Its IUPAC name is (R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID177422827
Molecular FormulaC20H26FN2O2+
Molecular Weight345.44 g/mol
Exact Mass345.20
IUPAC Name(R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESCC[C@H]1C[N@+]2(F)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H26FN2O2/c1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h4-6,8,11,13-14,19-20,24H,3,7,9-10,12H2,1-2H3/q+1/t13-,14-,19-,20+,23+/m0/s1
InChIKeyKNLRGDWBYQXLIN-JTPGJWQASA-N
XLogP3.80
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
CID 139144867
[(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
[(R)-[(2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate tetrafluoroborate
CID 11157384
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol iodide
CID 23622708
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 102587089
(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10315094
(S)-[(2S)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
CID 3033239
CID 139144868
CID 139144868
(1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
CID 134123129
(S)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 6604612
(S)-[(4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372243
(R)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 23305116

Frequently Asked Questions

What is the IUPAC name of (R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 177422827) is (R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is CC[C@H]1C[N@+]2(F)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is KNLRGDWBYQXLIN-JTPGJWQASA-N. The full InChI is InChI=1S/C20H26FN2O2/c1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h4-6,8,11,13-14,19-20,24H,3,7,9-10,12H2,1-2H3/q+1/t13-,14-,19-,20+,23+/m0/s1.
What are the key properties of (R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 345.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 177422827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).