[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate

C21H23FN2O2 — CID 138743523

IUPAC[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate
SMILESC=C[C@H]1CN2CCC1CC2[C@H](OC(C)=O)c1ccnc2ccc(F)cc12
InChIInChI=1S/C21H23FN2O2/c1-3-14-12-24-9-7-15(14)10-20(24)21(26-13(2)25)17-6-8-23-19-5-4-16(22)11-18(17)19/h3-6,8,11,14-15,20-21H,1,7,9-10,12H2,2H3/t14-,15?,20?,21+/m0/s1
InChIKeyXOGDYFMGYPWRPZ-CMQVZKDFSA-N
MW354.43 g/mol
LogP3.87
Rot. Bonds4

About [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate

[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate (PubChem CID 138743523) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate
PubChem CID138743523
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate
SMILESC=C[C@H]1CN2CCC1CC2[C@H](OC(C)=O)c1ccnc2ccc(F)cc12
InChIInChI=1S/C21H23FN2O2/c1-3-14-12-24-9-7-15(14)10-20(24)21(26-13(2)25)17-6-8-23-19-5-4-16(22)11-18(17)19/h3-6,8,11,14-15,20-21H,1,7,9-10,12H2,2H3/t14-,15?,20?,21+/m0/s1
InChIKeyXOGDYFMGYPWRPZ-CMQVZKDFSA-N
XLogP3.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate with MolForge

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Related Compounds

[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-fluoroquinolin-4-yl)methyl] acetate
CID 88989171
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 98642697
[(S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 53297453
[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 11869405
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride
CID 44784046
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 2829152
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] N-amino-N-methylcarbamate
CID 101027825
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273

Frequently Asked Questions

What is the IUPAC name of [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate?
The IUPAC name of [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate (CID 138743523) is [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate.
What is the SMILES notation for [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate?
The canonical SMILES for [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate is C=C[C@H]1CN2CCC1CC2[C@H](OC(C)=O)c1ccnc2ccc(F)cc12.
What is the InChIKey of [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate?
The InChIKey is XOGDYFMGYPWRPZ-CMQVZKDFSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-3-14-12-24-9-7-15(14)10-20(24)21(26-13(2)25)17-6-8-23-19-5-4-16(22)11-18(17)19/h3-6,8,11,14-15,20-21H,1,7,9-10,12H2,2H3/t14-,15?,20?,21+/m0/s1.
What are the key properties of [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate?
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate has a molecular weight of 354.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate is sourced from PubChem (CID 138743523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).