2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride

C24H21Cl2F2NO2 — CID 157480549

IUPAC2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc2c(cc1OC)C(c1ccccc1F)=[N+](c1c(F)cccc1Cl)C(C)C2.[Cl-]
InChIInChI=1S/C24H21ClF2NO2.ClH/c1-14-11-15-12-21(29-2)22(30-3)13-17(15)23(16-7-4-5-9-19(16)26)28(14)24-18(25)8-6-10-20(24)27;/h4-10,12-14H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyHDXVRDZRHCZDOO-UHFFFAOYSA-M
MW464.34 g/mol
LogP2.77
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride

2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 157480549) has the molecular formula C24H21Cl2F2NO2 and a molecular weight of 464.34 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID157480549
Molecular FormulaC24H21Cl2F2NO2
Molecular Weight464.34 g/mol
Exact Mass463.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc2c(cc1OC)C(c1ccccc1F)=[N+](c1c(F)cccc1Cl)C(C)C2.[Cl-]
InChIInChI=1S/C24H21ClF2NO2.ClH/c1-14-11-15-12-21(29-2)22(30-3)13-17(15)23(16-7-4-5-9-19(16)26)28(14)24-18(25)8-6-10-20(24)27;/h4-10,12-14H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyHDXVRDZRHCZDOO-UHFFFAOYSA-M
XLogP2.77
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride 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

2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium
CID 158599675
1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium
CID 161386698
2-(2,6-difluorophenyl)-6,7-dimethoxy-3-methyl-1-pentyl-3,4-dihydroisoquinolin-2-ium chloride
CID 172763636
1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride
CID 172794027
1-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium
CID 172794028
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87622144
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride
CID 157088109
2,3-dimethoxy-9,10-dihydrophenanthren-9-amine
CID 70537938
7-fluoro-5-(2-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 69128982
1-fluoro-2-(2-fluorophenyl)-3-methoxybenzene
CID 46312197
6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium
CID 139810082
(3S)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazole
CID 7453217

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride (CID 157480549) is 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride is COc1cc2c(cc1OC)C(c1ccccc1F)=[N+](c1c(F)cccc1Cl)C(C)C2.[Cl-].
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is HDXVRDZRHCZDOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21ClF2NO2.ClH/c1-14-11-15-12-21(29-2)22(30-3)13-17(15)23(16-7-4-5-9-19(16)26)28(14)24-18(25)8-6-10-20(24)27;/h4-10,12-14H,11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride?
2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 464.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 157480549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).