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

C23H25FN2O2 — CID 164611151

IUPAC1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C23H25FN2O2/c24-19-6-3-5-18(14-19)22-20-7-2-1-4-16(20)10-13-26(22)23(27)28-21-15-25-11-8-17(21)9-12-25/h1-7,14,17,21-22H,8-13,15H2/t21?,22-/m0/s1
InChIKeyWZOSQLJANBGSLV-KEKNWZKVSA-N
MW380.46 g/mol
LogP4.00
Rot. Bonds2

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

1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164611151) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID164611151
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C23H25FN2O2/c24-19-6-3-5-18(14-19)22-20-7-2-1-4-16(20)10-13-26(22)23(27)28-21-15-25-11-8-17(21)9-12-25/h1-7,14,17,21-22H,8-13,15H2/t21?,22-/m0/s1
InChIKeyWZOSQLJANBGSLV-KEKNWZKVSA-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 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-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 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164611151) is 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1cccc(F)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WZOSQLJANBGSLV-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H25FN2O2/c24-19-6-3-5-18(14-19)22-20-7-2-1-4-16(20)10-13-26(22)23(27)28-21-15-25-11-8-17(21)9-12-25/h1-7,14,17,21-22H,8-13,15H2/t21?,22-/m0/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-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 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164611151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).