1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate

C24H25FN2O3 — CID 155397533

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
SMILESO=C(OC1CN2CCC1CC2)C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3/c25-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)23(28)24(29)30-21-15-26-12-9-17(21)10-13-26/h1-8,17,21-22H,9-15H2/t21?,22-/m0/s1
InChIKeyZQBDIAZPAACNFF-KEKNWZKVSA-N
MW408.47 g/mol
LogP2.94
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate

1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate (PubChem CID 155397533) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
PubChem CID155397533
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
SMILESO=C(OC1CN2CCC1CC2)C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3/c25-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)23(28)24(29)30-21-15-26-12-9-17(21)10-13-26/h1-8,17,21-22H,9-15H2/t21?,22-/m0/s1
InChIKeyZQBDIAZPAACNFF-KEKNWZKVSA-N
XLogP2.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Solifenacin
CID 154059
Solifenacin Succinate
CID 216457
(1R,3'R)-Solifenacin
CID 11155732
Agn-PC-00bqth
CID 9885319
(1R,3'S)-Solifenacin
CID 6098192
(1S,3'S)-Solifenacin
CID 11567493
(1RS)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid (3R)-quinuclidin-3-yl ester
CID 44404147
1-Benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11718570
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 46847868
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 443938
1-Cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11595794
4-Phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11674955

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate (CID 155397533) is 1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate is O=C(OC1CN2CCC1CC2)C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The InChIKey is ZQBDIAZPAACNFF-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H25FN2O3/c25-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)23(28)24(29)30-21-15-26-12-9-17(21)10-13-26/h1-8,17,21-22H,9-15H2/t21?,22-/m0/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate has a molecular weight of 408.47 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate is sourced from PubChem (CID 155397533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).