(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

C25H29FN2O2 — CID 155397382

IUPAC(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
SMILESO=C([C@H](O)CC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O2/c26-20-7-5-19(6-8-20)23-21-4-2-1-3-18(21)9-13-28(23)24(30)22(29)17-25-10-14-27(15-11-25)16-12-25/h1-8,22-23,29H,9-17H2/t22-,23+/m1/s1
InChIKeyMMRHQMPLUUJISJ-PKTZIBPZSA-N
MW408.52 g/mol
LogP3.54
Rot. Bonds4

About (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

(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 (PubChem CID 155397382) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155397382
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name(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
SMILESO=C([C@H](O)CC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O2/c26-20-7-5-19(6-8-20)23-21-4-2-1-3-18(21)9-13-28(23)24(30)22(29)17-25-10-14-27(15-11-25)16-12-25/h1-8,22-23,29H,9-17H2/t22-,23+/m1/s1
InChIKeyMMRHQMPLUUJISJ-PKTZIBPZSA-N
XLogP3.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-yloxy)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164609787
2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155742026
7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
CID 139331820
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
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
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
2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155397280
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
(6-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397391
(2-oxo-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397392

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C([C@H](O)CC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is MMRHQMPLUUJISJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H29FN2O2/c26-20-7-5-19(6-8-20)23-21-4-2-1-3-18(21)9-13-28(23)24(30)22(29)17-25-10-14-27(15-11-25)16-12-25/h1-8,22-23,29H,9-17H2/t22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.52 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155397382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).