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

C24H25FN2O2 — CID 155397690

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1)C1CN2CCC1CC2
InChIInChI=1S/C24H25FN2O2/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/h1-8,17,21-22H,9-15H2/t21?,22-/m0/s1
InChIKeyBXXYUCGCVIRPAZ-KEKNWZKVSA-N
MW392.47 g/mol
LogP3.21
Rot. Bonds3

About 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

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 (PubChem CID 155397690) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethane-1,2-dione
PubChem CID155397690
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1)C1CN2CCC1CC2
InChIInChI=1S/C24H25FN2O2/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/h1-8,17,21-22H,9-15H2/t21?,22-/m0/s1
InChIKeyBXXYUCGCVIRPAZ-KEKNWZKVSA-N
XLogP3.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
Praziquantel, (S)-
CID 1917817
Piperidine Derivative, 5k
CID 24776396
Piperidine Derivative, 5l
CID 24776397
Piperidine Derivative, 5n
CID 24776399
Piperidine Derivative, 5o
CID 24776400
Piperidine Derivative, 5q
CID 24776402
Piperidine Derivative, 5r
CID 24776403
Piperidine Derivative, 5t
CID 24776405
Piperidine Derivative, 5u
CID 24776406
rac-1,2,3,6,7,11b-Hexahydro-2-[(4-oxocyclohexyl)carbonyl]-4H-pyrazino[2,1-a]isoquinolin-4-one
CID 13368692

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1)C1CN2CCC1CC2.
What is the InChIKey of 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?
The InChIKey is BXXYUCGCVIRPAZ-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H25FN2O2/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/h1-8,17,21-22H,9-15H2/t21?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 392.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155397690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).