2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide

C18H20F4N2O3 — CID 167556635

IUPAC2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC/C(=C\F)COc1ccc2c(c1)CCN(CC(=O)NCC(F)(F)F)C2=O
InChIInChI=1S/C18H20F4N2O3/c1-2-12(8-19)10-27-14-3-4-15-13(7-14)5-6-24(17(15)26)9-16(25)23-11-18(20,21)22/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,23,25)/b12-8+
InChIKeyLDVHLMLCNLXWOV-XYOKQWHBSA-N
MW388.36 g/mol
LogP3.01
Rot. Bonds7

About 2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 167556635) has the molecular formula C18H20F4N2O3 and a molecular weight of 388.36 g/mol. Its IUPAC name is 2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID167556635
Molecular FormulaC18H20F4N2O3
Molecular Weight388.36 g/mol
Exact Mass388.14
IUPAC Name2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC/C(=C\F)COc1ccc2c(c1)CCN(CC(=O)NCC(F)(F)F)C2=O
InChIInChI=1S/C18H20F4N2O3/c1-2-12(8-19)10-27-14-3-4-15-13(7-14)5-6-24(17(15)26)9-16(25)23-11-18(20,21)22/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,23,25)/b12-8+
InChIKeyLDVHLMLCNLXWOV-XYOKQWHBSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 167556635) is 2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide is CC/C(=C\F)COc1ccc2c(c1)CCN(CC(=O)NCC(F)(F)F)C2=O.
What is the InChIKey of 2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LDVHLMLCNLXWOV-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H20F4N2O3/c1-2-12(8-19)10-27-14-3-4-15-13(7-14)5-6-24(17(15)26)9-16(25)23-11-18(20,21)22/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,23,25)/b12-8+.
What are the key properties of 2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 388.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 167556635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).