[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate

C26H25FN2O2 — CID 11921403

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(F)cc1)c1ccnc2ccccc12
InChIInChI=1S/C26H25FN2O2/c1-2-17-16-29-14-12-19(17)15-24(29)25(31-26(30)18-7-9-20(27)10-8-18)22-11-13-28-23-6-4-3-5-21(22)23/h2-11,13,17,19,24-25H,1,12,14-16H2/t17-,19-,24-,25+/m0/s1
InChIKeyJOJAFEDJMVKKPO-LQTXRJQHSA-N
MW416.50 g/mol
LogP5.17
Rot. Bonds5

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate (PubChem CID 11921403) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate
PubChem CID11921403
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(F)cc1)c1ccnc2ccccc12
InChIInChI=1S/C26H25FN2O2/c1-2-17-16-29-14-12-19(17)15-24(29)25(31-26(30)18-7-9-20(27)10-8-18)22-11-13-28-23-6-4-3-5-21(22)23/h2-11,13,17,19,24-25H,1,12,14-16H2/t17-,19-,24-,25+/m0/s1
InChIKeyJOJAFEDJMVKKPO-LQTXRJQHSA-N
XLogP5.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate (CID 11921403) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(F)cc1)c1ccnc2ccccc12.
What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate?
The InChIKey is JOJAFEDJMVKKPO-LQTXRJQHSA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-2-17-16-29-14-12-19(17)15-24(29)25(31-26(30)18-7-9-20(27)10-8-18)22-11-13-28-23-6-4-3-5-21(22)23/h2-11,13,17,19,24-25H,1,12,14-16H2/t17-,19-,24-,25+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate has a molecular weight of 416.50 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate is sourced from PubChem (CID 11921403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).