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

C24H27FN2O2 — CID 155390548

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
SMILESO=C(C(O)C1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c25-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)24(29)23(28)21-15-26-12-9-17(21)10-13-26/h1-8,17,21-23,28H,9-15H2/t21?,22-,23?/m0/s1
InChIKeyPPSKRRVKCVMOEJ-KOENEWCDSA-N
MW394.49 g/mol
LogP3.00
Rot. Bonds3

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

2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone (PubChem CID 155390548) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
PubChem CID155390548
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
SMILESO=C(C(O)C1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c25-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)24(29)23(28)21-15-26-12-9-17(21)10-13-26/h1-8,17,21-23,28H,9-15H2/t21?,22-,23?/m0/s1
InChIKeyPPSKRRVKCVMOEJ-KOENEWCDSA-N
XLogP3.00
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The IUPAC name of 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) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone is O=C(C(O)C1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The InChIKey is PPSKRRVKCVMOEJ-KOENEWCDSA-N. The full InChI is InChI=1S/C24H27FN2O2/c25-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)24(29)23(28)21-15-26-12-9-17(21)10-13-26/h1-8,17,21-23,28H,9-15H2/t21?,22-,23?/m0/s1.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone has a molecular weight of 394.49 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 155390548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).