(2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H23FN2O3 — CID 155397392

IUPAC(2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C1C(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C2CCN1CC2
InChIInChI=1S/C23H23FN2O3/c24-18-7-5-16(6-8-18)20-19-4-2-1-3-15(19)11-14-26(20)23(28)29-21-17-9-12-25(13-10-17)22(21)27/h1-8,17,20-21H,9-14H2/t20-,21?/m0/s1
InChIKeyWSOWCBAVGYWCJY-BGERDNNASA-N
MW394.45 g/mol
LogP3.53
Rot. Bonds2

About (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

(2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155397392) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155397392
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name(2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C1C(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C2CCN1CC2
InChIInChI=1S/C23H23FN2O3/c24-18-7-5-16(6-8-18)20-19-4-2-1-3-15(19)11-14-26(20)23(28)29-21-17-9-12-25(13-10-17)22(21)27/h1-8,17,20-21H,9-14H2/t20-,21?/m0/s1
InChIKeyWSOWCBAVGYWCJY-BGERDNNASA-N
XLogP3.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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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
2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
CID 155390548
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

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155397392) is (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C1C(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C2CCN1CC2.
What is the InChIKey of (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WSOWCBAVGYWCJY-BGERDNNASA-N. The full InChI is InChI=1S/C23H23FN2O3/c24-18-7-5-16(6-8-18)20-19-4-2-1-3-15(19)11-14-26(20)23(28)29-21-17-9-12-25(13-10-17)22(21)27/h1-8,17,20-21H,9-14H2/t20-,21?/m0/s1.
What are the key properties of (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155397392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).