3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one

C26H31FN2O2 — CID 155391345

IUPAC3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one
SMILESCOC(CC12CCN(CC1)CC2)C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H31FN2O2/c1-31-23(18-26-11-15-28(16-12-26)17-13-26)25(30)29-14-10-19-4-2-3-5-22(19)24(29)20-6-8-21(27)9-7-20/h2-9,23-24H,10-18H2,1H3/t23?,24-/m0/s1
InChIKeyFNUJRACMCSWNMX-CGAIIQECSA-N
MW422.54 g/mol
LogP4.19
Rot. Bonds5

About 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one

3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one (PubChem CID 155391345) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one
PubChem CID155391345
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one
SMILESCOC(CC12CCN(CC1)CC2)C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H31FN2O2/c1-31-23(18-26-11-15-28(16-12-26)17-13-26)25(30)29-14-10-19-4-2-3-5-22(19)24(29)20-6-8-21(27)9-7-20/h2-9,23-24H,10-18H2,1H3/t23?,24-/m0/s1
InChIKeyFNUJRACMCSWNMX-CGAIIQECSA-N
XLogP4.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one with MolForge

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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-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
CID 155390548
2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164609787
(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164612495
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164611151
(4-fluoro-1-azabicyclo[2.2.2]octan-3-yl) (1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164615667
1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
CID 155397533
2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155742026
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163282064
1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164625162
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15486043
1-azabicyclo[2.2.2]octan-3-yl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266262

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one (CID 155391345) is 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one is COC(CC12CCN(CC1)CC2)C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one?
The InChIKey is FNUJRACMCSWNMX-CGAIIQECSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-31-23(18-26-11-15-28(16-12-26)17-13-26)25(30)29-14-10-19-4-2-3-5-22(19)24(29)20-6-8-21(27)9-7-20/h2-9,23-24H,10-18H2,1H3/t23?,24-/m0/s1.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one?
3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one has a molecular weight of 422.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 155391345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).