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

C19H25FN2O5S — CID 167543581

IUPAC2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide
SMILESCCC(=CF)COc1ccc2c(c1)CCN(CC(=O)NCCS(C)(=O)=O)C2=O
InChIInChI=1S/C19H25FN2O5S/c1-3-14(11-20)13-27-16-4-5-17-15(10-16)6-8-22(19(17)24)12-18(23)21-7-9-28(2,25)26/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,23)
InChIKeyWGPROEBPOVDUOE-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.49
Rot. Bonds9

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

2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide (PubChem CID 167543581) has the molecular formula C19H25FN2O5S and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide
PubChem CID167543581
Molecular FormulaC19H25FN2O5S
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide
SMILESCCC(=CF)COc1ccc2c(c1)CCN(CC(=O)NCCS(C)(=O)=O)C2=O
InChIInChI=1S/C19H25FN2O5S/c1-3-14(11-20)13-27-16-4-5-17-15(10-16)6-8-22(19(17)24)12-18(23)21-7-9-28(2,25)26/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,23)
InChIKeyWGPROEBPOVDUOE-UHFFFAOYSA-N
XLogP1.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide
CID 167654521
2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
CID 167693935
2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 167556635
6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
CID 167689752
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride
CID 155724461
6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 167693934
[(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 155724475
[(E)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 155724438
2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 157265281
tert-butyl N-[(E)-3-fluoro-2-[[2-(2-methylsulfonylethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 155337221
3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 167672008
[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid
CID 167693932

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide?
The IUPAC name of 2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide (CID 167543581) is 2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide.
What is the SMILES notation for 2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide?
The canonical SMILES for 2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide is CCC(=CF)COc1ccc2c(c1)CCN(CC(=O)NCCS(C)(=O)=O)C2=O.
What is the InChIKey of 2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide?
The InChIKey is WGPROEBPOVDUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5S/c1-3-14(11-20)13-27-16-4-5-17-15(10-16)6-8-22(19(17)24)12-18(23)21-7-9-28(2,25)26/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,23).
What are the key properties of 2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide?
2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide has a molecular weight of 412.48 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide is sourced from PubChem (CID 167543581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).