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

C24H22ClFNO2+ — CID 87621440

IUPAC1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1)=[N+](Cc1ccccc1F)CC2
InChIInChI=1S/C24H22ClFNO2/c1-28-22-13-17-11-12-27(15-18-5-3-4-6-21(18)26)24(20(17)14-23(22)29-2)16-7-9-19(25)10-8-16/h3-10,13-14H,11-12,15H2,1-2H3/q+1
InChIKeyZKSVVDSIHQNTCF-UHFFFAOYSA-N
MW410.90 g/mol
LogP5.10
Rot. Bonds5

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

1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (PubChem CID 87621440) has the molecular formula C24H22ClFNO2+ and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
PubChem CID87621440
Molecular FormulaC24H22ClFNO2+
Molecular Weight410.90 g/mol
Exact Mass410.13
IUPAC Name1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1)=[N+](Cc1ccccc1F)CC2
InChIInChI=1S/C24H22ClFNO2/c1-28-22-13-17-11-12-27(15-18-5-3-4-6-21(18)26)24(20(17)14-23(22)29-2)16-7-9-19(25)10-8-16/h3-10,13-14H,11-12,15H2,1-2H3/q+1
InChIKeyZKSVVDSIHQNTCF-UHFFFAOYSA-N
XLogP5.10
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 55.10
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-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (CID 87621440) is 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)=[N+](Cc1ccccc1F)CC2.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The InChIKey is ZKSVVDSIHQNTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFNO2/c1-28-22-13-17-11-12-27(15-18-5-3-4-6-21(18)26)24(20(17)14-23(22)29-2)16-7-9-19(25)10-8-16/h3-10,13-14H,11-12,15H2,1-2H3/q+1.
What are the key properties of 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium has a molecular weight of 410.90 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87621440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).