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

C23H25FN2O2 — CID 15486043

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O2/c24-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-26(22)23(27)28-21-15-25-12-9-17(21)10-13-25/h1-8,17,21-22H,9-15H2/t21-,22?/m0/s1
InChIKeyCEYITZYIKGLXEN-HMTLIYDFSA-N
MW380.46 g/mol
LogP4.00
Rot. Bonds2

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 15486043) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID15486043
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O2/c24-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-26(22)23(27)28-21-15-25-12-9-17(21)10-13-25/h1-8,17,21-22H,9-15H2/t21-,22?/m0/s1
InChIKeyCEYITZYIKGLXEN-HMTLIYDFSA-N
XLogP4.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 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
Benzhydryl-carbamic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester
CID 10497101
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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate
CID 59591029
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 443938

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 15486043) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CEYITZYIKGLXEN-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H25FN2O2/c24-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-26(22)23(27)28-21-15-25-12-9-17(21)10-13-25/h1-8,17,21-22H,9-15H2/t21-,22?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 15486043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).