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

C21H25ClFNO2 — CID 87620514

IUPAC2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc2c(cc1OC)C(C(C)C)=[N+](Cc1ccccc1F)CC2.[Cl-]
InChIInChI=1S/C21H25FNO2.ClH/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;1H/q+1;/p-1
InChIKeyAUOOSDKKTXLXSO-UHFFFAOYSA-M
MW377.89 g/mol
LogP1.06
Rot. Bonds5

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

2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 87620514) has the molecular formula C21H25ClFNO2 and a molecular weight of 377.89 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID87620514
Molecular FormulaC21H25ClFNO2
Molecular Weight377.89 g/mol
Exact Mass377.16
IUPAC Name2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc2c(cc1OC)C(C(C)C)=[N+](Cc1ccccc1F)CC2.[Cl-]
InChIInChI=1S/C21H25FNO2.ClH/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;1H/q+1;/p-1
InChIKeyAUOOSDKKTXLXSO-UHFFFAOYSA-M
XLogP1.06
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 51.06
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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Related Compounds

2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium
CID 87620515
2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride
CID 87622181
2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride
CID 87620641
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87622144
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride
CID 157088109
2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87621416
2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium
CID 87622802
2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
CID 87621434
1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride
CID 87620522
5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
CID 87621460
6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide
CID 11995568
6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium
CID 11812872

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 chloride?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride (CID 87620514) is 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride is COc1cc2c(cc1OC)C(C(C)C)=[N+](Cc1ccccc1F)CC2.[Cl-].
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is AUOOSDKKTXLXSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25FNO2.ClH/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;1H/q+1;/p-1.
What are the key properties of 2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride?
2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 377.89 g/mol, XLogP of 1.06, 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 chloride is sourced from PubChem (CID 87620514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).