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

C25H29FN2O2 — CID 155742026

IUPAC2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCCC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O2/c26-21-7-5-20(6-8-21)23-22-4-2-1-3-19(22)9-14-28(23)24(29)30-18-13-25-10-15-27(16-11-25)17-12-25/h1-8,23H,9-18H2/t23-/m0/s1
InChIKeyQXDHJRNXRAXXAE-QHCPKHFHSA-N
MW408.52 g/mol
LogP4.79
Rot. Bonds4

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

2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155742026) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155742026
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCCC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O2/c26-21-7-5-20(6-8-21)23-22-4-2-1-3-19(22)9-14-28(23)24(29)30-18-13-25-10-15-27(16-11-25)17-12-25/h1-8,23H,9-18H2/t23-/m0/s1
InChIKeyQXDHJRNXRAXXAE-QHCPKHFHSA-N
XLogP4.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

Solifenacin
CID 154059
(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
(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164612495

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155742026) is 2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCCC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QXDHJRNXRAXXAE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29FN2O2/c26-21-7-5-20(6-8-21)23-22-4-2-1-3-19(22)9-14-28(23)24(29)30-18-13-25-10-15-27(16-11-25)17-12-25/h1-8,23H,9-18H2/t23-/m0/s1.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155742026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).