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

C23H25FN2O2 — CID 70022221

IUPAC3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1C(c2ccc(F)cc2)c2ccccc2CC1C1CC2CCN1CC2
InChIInChI=1S/C23H25FN2O2/c24-18-7-5-16(6-8-18)22-19-4-2-1-3-17(19)14-21(26(22)23(27)28)20-13-15-9-11-25(20)12-10-15/h1-8,15,20-22H,9-14H2,(H,27,28)
InChIKeyYULDIDBBELSWDK-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.30
Rot. Bonds2

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

3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 70022221) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID70022221
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1C(c2ccc(F)cc2)c2ccccc2CC1C1CC2CCN1CC2
InChIInChI=1S/C23H25FN2O2/c24-18-7-5-16(6-8-18)22-19-4-2-1-3-17(19)14-21(26(22)23(27)28)20-13-15-9-11-25(20)12-10-15/h1-8,15,20-22H,9-14H2,(H,27,28)
InChIKeyYULDIDBBELSWDK-UHFFFAOYSA-N
XLogP4.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 46847868
(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164612495
(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 164616308
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164624606
2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164625386
1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164628854
(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138690094
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide
CID 155397621
1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164608901
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164611151
1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164612339
(1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 164612833

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 70022221) is 3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1C(c2ccc(F)cc2)c2ccccc2CC1C1CC2CCN1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is YULDIDBBELSWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c24-18-7-5-16(6-8-18)22-19-4-2-1-3-17(19)14-21(26(22)23(27)28)20-13-15-9-11-25(20)12-10-15/h1-8,15,20-22H,9-14H2,(H,27,28).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 380.46 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 70022221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).