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

C19H20ClFNO2+ — CID 87622144

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(C)=[N+](Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C19H20ClFNO2/c1-12-14-10-19(24-3)18(23-2)9-13(14)7-8-22(12)11-15-16(20)5-4-6-17(15)21/h4-6,9-10H,7-8,11H2,1-3H3/q+1
InChIKeyUDHJOAMMSKLZLB-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.07
Rot. Bonds4

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

2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 87622144) has the molecular formula C19H20ClFNO2+ and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
PubChem CID87622144
Molecular FormulaC19H20ClFNO2+
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(C)=[N+](Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C19H20ClFNO2/c1-12-14-10-19(24-3)18(23-2)9-13(14)7-8-22(12)11-15-16(20)5-4-6-17(15)21/h4-6,9-10H,7-8,11H2,1-3H3/q+1
InChIKeyUDHJOAMMSKLZLB-UHFFFAOYSA-N
XLogP4.07
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.07
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)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-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

2-[(2,6-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87620488
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride
CID 157088109
2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride
CID 87620641
2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87621416
2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium
CID 87620515
2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium
CID 158599675
2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
CID 87621434
1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63429035
2-(2-chloro-6-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 43160866
1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium
CID 87620561
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-methoxybenzene
CID 144860819
methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate
CID 11421076

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium (CID 87622144) is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(C)=[N+](Cc1c(F)cccc1Cl)CC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is UDHJOAMMSKLZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFNO2/c1-12-14-10-19(24-3)18(23-2)9-13(14)7-8-22(12)11-15-16(20)5-4-6-17(15)21/h4-6,9-10H,7-8,11H2,1-3H3/q+1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 348.83 g/mol, XLogP of 4.07, 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)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87622144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).