1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium

C21H12Cl2FNO — CID 24815200

IUPAC1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3)cccc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12Cl2FNO/c22-18-5-2-6-19(23)20(18)21-17-4-1-3-15(16(17)11-12-25(21)26)13-7-9-14(24)10-8-13/h1-12H
InChIKeyBNTRGCOSJQPRAE-UHFFFAOYSA-N
MW384.24 g/mol
LogP6.25
Rot. Bonds2

About 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium

1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium (PubChem CID 24815200) has the molecular formula C21H12Cl2FNO and a molecular weight of 384.24 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium
PubChem CID24815200
Molecular FormulaC21H12Cl2FNO
Molecular Weight384.24 g/mol
Exact Mass383.03
IUPAC Name1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3)cccc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12Cl2FNO/c22-18-5-2-6-19(23)20(18)21-17-4-1-3-15(16(17)11-12-25(21)26)13-7-9-14(24)10-8-13/h1-12H
InChIKeyBNTRGCOSJQPRAE-UHFFFAOYSA-N
XLogP6.25
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.24
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium
CID 24897233
4-(2-Chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium
CID 24897234
2-(1-Tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24897657
2-[(2,6-Dichlorophenyl)methyl]isoquinolin-2-ium bromide
CID 17385245
4-(2-Chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24896769
8-(2,6-Dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24900230
8-(2-Chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24900232
1-[(2,6-Dichlorophenyl)methyl]quinolin-1-ium;bromide
CID 23723187
4-[(E)-2-(2-chlorophenyl)ethenyl]quinoline
CID 5351666
8-(2,4-dichlorophenyl)-3-methyl-N,N-dipropylisoquinolin-4-amine
CID 56663539
4-(2-Chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 56834671
4-(2-Chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-pyridin-4-yl-1,7-naphthyridin-7-ium
CID 56834672

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium (CID 24815200) is 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3)cccc2c1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium?
The InChIKey is BNTRGCOSJQPRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2FNO/c22-18-5-2-6-19(23)20(18)21-17-4-1-3-15(16(17)11-12-25(21)26)13-7-9-14(24)10-8-13/h1-12H.
What are the key properties of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium?
1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium has a molecular weight of 384.24 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 24815200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).