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

C24H27FN2O — CID 138717852

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O/c25-21-7-5-19(6-8-21)24-22-4-2-1-3-18(22)11-14-27(24)23(28)15-20-16-26-12-9-17(20)10-13-26/h1-8,17,20,24H,9-16H2/t20-,24-/m0/s1
InChIKeyHMLJIXHRJATJKJ-RDPSFJRHSA-N
MW378.49 g/mol
LogP4.03
Rot. Bonds3

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

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 138717852) has the molecular formula C24H27FN2O and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID138717852
Molecular FormulaC24H27FN2O
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O/c25-21-7-5-19(6-8-21)24-22-4-2-1-3-18(22)11-14-27(24)23(28)15-20-16-26-12-9-17(20)10-13-26/h1-8,17,20,24H,9-16H2/t20-,24-/m0/s1
InChIKeyHMLJIXHRJATJKJ-RDPSFJRHSA-N
XLogP4.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

Praziquantel
CID 4891
Palonosetron
CID 6337614
Palonosetron Hydrochloride
CID 6918303
Arpraziquantel
CID 445900
Palonosetron, (3aR)-
CID 148211
(3aR)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 45264970
Praziquantel, (S)-
CID 1917817
Piperidine Derivative, 5j
CID 24776395
Piperidine Derivative, 5k
CID 24776396
Piperidine Derivative, 5l
CID 24776397
Piperidine Derivative, 5m
CID 24776398
Piperidine Derivative, 5n
CID 24776399

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 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) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(C[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is HMLJIXHRJATJKJ-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H27FN2O/c25-21-7-5-19(6-8-21)24-22-4-2-1-3-18(22)11-14-27(24)23(28)15-20-16-26-12-9-17(20)10-13-26/h1-8,17,20,24H,9-16H2/t20-,24-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 378.49 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 138717852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).