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

C19H20ClFNO2+ — CID 87621405

IUPAC1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(CCl)=[N+](Cc1ccccc1F)CC2
InChIInChI=1S/C19H20ClFNO2/c1-23-18-9-13-7-8-22(12-14-5-3-4-6-16(14)21)17(11-20)15(13)10-19(18)24-2/h3-6,9-10H,7-8,11-12H2,1-2H3/q+1
InChIKeyNBZDIEDMLFURGQ-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.64
Rot. Bonds5

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

1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (PubChem CID 87621405) has the molecular formula C19H20ClFNO2+ and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
PubChem CID87621405
Molecular FormulaC19H20ClFNO2+
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(CCl)=[N+](Cc1ccccc1F)CC2
InChIInChI=1S/C19H20ClFNO2/c1-23-18-9-13-7-8-22(12-14-5-3-4-6-16(14)21)17(11-20)15(13)10-19(18)24-2/h3-6,9-10H,7-8,11-12H2,1-2H3/q+1
InChIKeyNBZDIEDMLFURGQ-UHFFFAOYSA-N
XLogP3.64
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (CID 87621405) is 1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(CCl)=[N+](Cc1ccccc1F)CC2.
What is the InChIKey of 1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The InChIKey is NBZDIEDMLFURGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFNO2/c1-23-18-9-13-7-8-22(12-14-5-3-4-6-16(14)21)17(11-20)15(13)10-19(18)24-2/h3-6,9-10H,7-8,11-12H2,1-2H3/q+1.
What are the key properties of 1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium has a molecular weight of 348.83 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87621405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).