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

C21H25FNO2+ — CID 87620515

IUPAC2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(C(C)C)=[N+](Cc1ccccc1F)CC2
InChIInChI=1S/C21H25FNO2/c1-14(2)21-17-12-20(25-4)19(24-3)11-15(17)9-10-23(21)13-16-7-5-6-8-18(16)22/h5-8,11-12,14H,9-10,13H2,1-4H3/q+1
InChIKeyHJOKCCUBVOPZEW-UHFFFAOYSA-N
MW342.43 g/mol
LogP4.06
Rot. Bonds5

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

2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium (PubChem CID 87620515) has the molecular formula C21H25FNO2+ and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium
PubChem CID87620515
Molecular FormulaC21H25FNO2+
Molecular Weight342.43 g/mol
Exact Mass342.19
IUPAC Name2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(C(C)C)=[N+](Cc1ccccc1F)CC2
InChIInChI=1S/C21H25FNO2/c1-14(2)21-17-12-20(25-4)19(24-3)11-15(17)9-10-23(21)13-16-7-5-6-8-18(16)22/h5-8,11-12,14H,9-10,13H2,1-4H3/q+1
InChIKeyHJOKCCUBVOPZEW-UHFFFAOYSA-N
XLogP4.06
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 54.06
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 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium (CID 87620515) is 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(C(C)C)=[N+](Cc1ccccc1F)CC2.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is HJOKCCUBVOPZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FNO2/c1-14(2)21-17-12-20(25-4)19(24-3)11-15(17)9-10-23(21)13-16-7-5-6-8-18(16)22/h5-8,11-12,14H,9-10,13H2,1-4H3/q+1.
What are the key properties of 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium?
2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 342.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87620515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).