[(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate

C22H27FN2O4 — CID 102252633

IUPAC[(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
SMILESCOc1ccc2nccc([C@@H](OC(C)=O)[C@@H]3C[C@@H]4CCN3C[C@]4(O)C(C)F)c2c1
InChIInChI=1S/C22H27FN2O4/c1-13(23)22(27)12-25-9-7-15(22)10-20(25)21(29-14(2)26)17-6-8-24-19-5-4-16(28-3)11-18(17)19/h4-6,8,11,13,15,20-21,27H,7,9-10,12H2,1-3H3/t13?,15-,20-,21+,22-/m0/s1
InChIKeyAJMMRGXEWSHAIY-SJJIPPQJSA-N
MW402.47 g/mol
LogP3.03
Rot. Bonds5

About [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate

[(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate (PubChem CID 102252633) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
PubChem CID102252633
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name[(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
SMILESCOc1ccc2nccc([C@@H](OC(C)=O)[C@@H]3C[C@@H]4CCN3C[C@]4(O)C(C)F)c2c1
InChIInChI=1S/C22H27FN2O4/c1-13(23)22(27)12-25-9-7-15(22)10-20(25)21(29-14(2)26)17-6-8-24-19-5-4-16(28-3)11-18(17)19/h4-6,8,11,13,15,20-21,27H,7,9-10,12H2,1-3H3/t13?,15-,20-,21+,22-/m0/s1
InChIKeyAJMMRGXEWSHAIY-SJJIPPQJSA-N
XLogP3.03
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate with MolForge

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Related Compounds

[(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
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 990629
(3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 13217485
(6S)-3-ethenyl-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 126968637
[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate
CID 10762459
(3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 154575193
[(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 135001605
(6S)-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-3-(1,2,2-trideuterioethenyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 46781894
[(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 11712652
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate
CID 138743523
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-fluoroquinolin-4-yl)methyl] acetate
CID 88989171

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The IUPAC name of [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate (CID 102252633) is [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate.
What is the SMILES notation for [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The canonical SMILES for [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate is COc1ccc2nccc([C@@H](OC(C)=O)[C@@H]3C[C@@H]4CCN3C[C@]4(O)C(C)F)c2c1.
What is the InChIKey of [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The InChIKey is AJMMRGXEWSHAIY-SJJIPPQJSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-13(23)22(27)12-25-9-7-15(22)10-20(25)21(29-14(2)26)17-6-8-24-19-5-4-16(28-3)11-18(17)19/h4-6,8,11,13,15,20-21,27H,7,9-10,12H2,1-3H3/t13?,15-,20-,21+,22-/m0/s1.
What are the key properties of [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
[(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate has a molecular weight of 402.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate is sourced from PubChem (CID 102252633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).