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

C21H24FN3O4 — CID 86766188

IUPAC2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C21H24FN3O4/c1-28-18-9-14-7-8-25(13-15(14)10-19(18)29-2)21(27)12-23-11-20(26)24-17-5-3-16(22)4-6-17/h3-6,9-10,23H,7-8,11-13H2,1-2H3,(H,24,26)
InChIKeyXTFHACLYCFAEJQ-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.96
Rot. Bonds7

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

2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 86766188) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide
PubChem CID86766188
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C21H24FN3O4/c1-28-18-9-14-7-8-25(13-15(14)10-19(18)29-2)21(27)12-23-11-20(26)24-17-5-3-16(22)4-6-17/h3-6,9-10,23H,7-8,11-13H2,1-2H3,(H,24,26)
InChIKeyXTFHACLYCFAEJQ-UHFFFAOYSA-N
XLogP1.96
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide (CID 86766188) is 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide is COc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is XTFHACLYCFAEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-28-18-9-14-7-8-25(13-15(14)10-19(18)29-2)21(27)12-23-11-20(26)24-17-5-3-16(22)4-6-17/h3-6,9-10,23H,7-8,11-13H2,1-2H3,(H,24,26).
What are the key properties of 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide?
2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 401.44 g/mol, XLogP of 1.96, 7 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)-2-oxoethyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 86766188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).