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

C24H26F2N2O — CID 138717842

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C24H26F2N2O/c25-19-5-6-21(22(26)14-19)24-20-4-2-1-3-17(20)9-12-28(24)23(29)13-18-15-27-10-7-16(18)8-11-27/h1-6,14,16,18,24H,7-13,15H2/t18-,24-/m1/s1
InChIKeyPAEXEVZHWWMHRV-HOYKHHGWSA-N
MW396.48 g/mol
LogP4.17
Rot. Bonds3

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

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 138717842) has the molecular formula C24H26F2N2O and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID138717842
Molecular FormulaC24H26F2N2O
Molecular Weight396.48 g/mol
Exact Mass396.20
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C24H26F2N2O/c25-19-5-6-21(22(26)14-19)24-20-4-2-1-3-17(20)9-12-28(24)23(29)13-18-15-27-10-7-16(18)8-11-27/h1-6,14,16,18,24H,7-13,15H2/t18-,24-/m1/s1
InChIKeyPAEXEVZHWWMHRV-HOYKHHGWSA-N
XLogP4.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

Praziquantel
CID 4891
Palonosetron
CID 6337614
Arpraziquantel
CID 445900
Palonosetron, (3aR)-
CID 148211
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
Piperidine Derivative, 5o
CID 24776400
Piperidine Derivative, 5p
CID 24776401

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 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) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(C[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is PAEXEVZHWWMHRV-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H26F2N2O/c25-19-5-6-21(22(26)14-19)24-20-4-2-1-3-17(20)9-12-28(24)23(29)13-18-15-27-10-7-16(18)8-11-27/h1-6,14,16,18,24H,7-13,15H2/t18-,24-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 396.48 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 138717842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).