1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium

C24H21F3NO2+ — CID 161386698

IUPAC1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(c1cc(F)cc(F)c1)=[N+](c1ccccc1F)C(C)C2
InChIInChI=1S/C24H21F3NO2/c1-14-8-15-11-22(29-2)23(30-3)13-19(15)24(16-9-17(25)12-18(26)10-16)28(14)21-7-5-4-6-20(21)27/h4-7,9-14H,8H2,1-3H3/q+1
InChIKeyVSLFAPHBXZHMSL-UHFFFAOYSA-N
MW412.43 g/mol
LogP5.25
Rot. Bonds4

About 1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium

1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 161386698) has the molecular formula C24H21F3NO2+ and a molecular weight of 412.43 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium
PubChem CID161386698
Molecular FormulaC24H21F3NO2+
Molecular Weight412.43 g/mol
Exact Mass412.15
IUPAC Name1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(c1cc(F)cc(F)c1)=[N+](c1ccccc1F)C(C)C2
InChIInChI=1S/C24H21F3NO2/c1-14-8-15-11-22(29-2)23(30-3)13-19(15)24(16-9-17(25)12-18(26)10-16)28(14)21-7-5-4-6-20(21)27/h4-7,9-14H,8H2,1-3H3/q+1
InChIKeyVSLFAPHBXZHMSL-UHFFFAOYSA-N
XLogP5.25
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium (CID 161386698) is 1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(c1cc(F)cc(F)c1)=[N+](c1ccccc1F)C(C)C2.
What is the InChIKey of 1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is VSLFAPHBXZHMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3NO2/c1-14-8-15-11-22(29-2)23(30-3)13-19(15)24(16-9-17(25)12-18(26)10-16)28(14)21-7-5-4-6-20(21)27/h4-7,9-14H,8H2,1-3H3/q+1.
What are the key properties of 1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium?
1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 412.43 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 161386698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).