2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone

C24H25F3N2O2 — CID 155390540

IUPAC2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone
SMILESO=C(N1CCc2ccccc2[C@@H]1c1ccc(F)cc1)C(F)(F)C1(O)CN2CCC1CC2
InChIInChI=1S/C24H25F3N2O2/c25-19-7-5-17(6-8-19)21-20-4-2-1-3-16(20)9-14-29(21)22(30)24(26,27)23(31)15-28-12-10-18(23)11-13-28/h1-8,18,21,31H,9-15H2/t21-,23?/m0/s1
InChIKeyHJSYYLHFLNSAHI-BBQAJUCSSA-N
MW430.47 g/mol
LogP3.39
Rot. Bonds3

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

2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone (PubChem CID 155390540) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone
PubChem CID155390540
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone
SMILESO=C(N1CCc2ccccc2[C@@H]1c1ccc(F)cc1)C(F)(F)C1(O)CN2CCC1CC2
InChIInChI=1S/C24H25F3N2O2/c25-19-7-5-17(6-8-19)21-20-4-2-1-3-16(20)9-14-29(21)22(30)24(26,27)23(31)15-28-12-10-18(23)11-13-28/h1-8,18,21,31H,9-15H2/t21-,23?/m0/s1
InChIKeyHJSYYLHFLNSAHI-BBQAJUCSSA-N
XLogP3.39
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164625386
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 138717842
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 138717850
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 138717851
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 138717852
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-5-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 138717859
3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
CID 155391354
3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155397317
(2S)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
CID 155397378
(2R)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
CID 155397382
1-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethane-1,2-dione
CID 155397690

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone (CID 155390540) is 2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone is O=C(N1CCc2ccccc2[C@@H]1c1ccc(F)cc1)C(F)(F)C1(O)CN2CCC1CC2.
What is the InChIKey of 2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone?
The InChIKey is HJSYYLHFLNSAHI-BBQAJUCSSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c25-19-7-5-17(6-8-19)21-20-4-2-1-3-16(20)9-14-29(21)22(30)24(26,27)23(31)15-28-12-10-18(23)11-13-28/h1-8,18,21,31H,9-15H2/t21-,23?/m0/s1.
What are the key properties of 2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone?
2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone has a molecular weight of 430.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethanone is sourced from PubChem (CID 155390540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).