2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide

C21H26FN3O3 — CID 86766181

IUPAC2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C21H26FN3O3/c1-27-19-11-15-7-9-25(14-16(15)12-20(19)28-2)10-8-23-13-21(26)24-18-5-3-17(22)4-6-18/h3-6,11-12,23H,7-10,13-14H2,1-2H3,(H,24,26)
InChIKeyHRFGVYWHQFHKKZ-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.43
Rot. Bonds8

About 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide (PubChem CID 86766181) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide
PubChem CID86766181
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C21H26FN3O3/c1-27-19-11-15-7-9-25(14-16(15)12-20(19)28-2)10-8-23-13-21(26)24-18-5-3-17(22)4-6-18/h3-6,11-12,23H,7-10,13-14H2,1-2H3,(H,24,26)
InChIKeyHRFGVYWHQFHKKZ-UHFFFAOYSA-N
XLogP2.43
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide (CID 86766181) is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide is COc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide?
The InChIKey is HRFGVYWHQFHKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-27-19-11-15-7-9-25(14-16(15)12-20(19)28-2)10-8-23-13-21(26)24-18-5-3-17(22)4-6-18/h3-6,11-12,23H,7-10,13-14H2,1-2H3,(H,24,26).
What are the key properties of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide?
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide has a molecular weight of 387.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 86766181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).