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

C23H24F2N2O2 — CID 164628854

IUPAC1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N2O2/c24-17-5-6-19(20(25)13-17)22-18-4-2-1-3-15(18)9-12-27(22)23(28)29-21-14-26-10-7-16(21)8-11-26/h1-6,13,16,21-22H,7-12,14H2/t21?,22-/m1/s1
InChIKeyLKDRNSIRUJRLDI-FOIFJWKZSA-N
MW398.45 g/mol
LogP4.14
Rot. Bonds2

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

1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164628854) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID164628854
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N2O2/c24-17-5-6-19(20(25)13-17)22-18-4-2-1-3-15(18)9-12-27(22)23(28)29-21-14-26-10-7-16(21)8-11-26/h1-6,13,16,21-22H,7-12,14H2/t21?,22-/m1/s1
InChIKeyLKDRNSIRUJRLDI-FOIFJWKZSA-N
XLogP4.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-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 (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164628854) is 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LKDRNSIRUJRLDI-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c24-17-5-6-19(20(25)13-17)22-18-4-2-1-3-15(18)9-12-27(22)23(28)29-21-14-26-10-7-16(21)8-11-26/h1-6,13,16,21-22H,7-12,14H2/t21?,22-/m1/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 398.45 g/mol, XLogP of 4.14, 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 (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164628854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).