6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one

C17H22FNO4S — CID 167689752

IUPAC6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC/C(=C/F)COc1ccc2c(c1)CCN(CCS(C)(=O)=O)C2=O
InChIInChI=1S/C17H22FNO4S/c1-3-13(11-18)12-23-15-4-5-16-14(10-15)6-7-19(17(16)20)8-9-24(2,21)22/h4-5,10-11H,3,6-9,12H2,1-2H3/b13-11-
InChIKeyDHNIKRHWFJTKBI-QBFSEMIESA-N
MW355.43 g/mol
LogP2.37
Rot. Bonds7

About 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one

6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 167689752) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID167689752
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC/C(=C/F)COc1ccc2c(c1)CCN(CCS(C)(=O)=O)C2=O
InChIInChI=1S/C17H22FNO4S/c1-3-13(11-18)12-23-15-4-5-16-14(10-15)6-7-19(17(16)20)8-9-24(2,21)22/h4-5,10-11H,3,6-9,12H2,1-2H3/b13-11-
InChIKeyDHNIKRHWFJTKBI-QBFSEMIESA-N
XLogP2.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one (CID 167689752) is 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one is CC/C(=C/F)COc1ccc2c(c1)CCN(CCS(C)(=O)=O)C2=O.
What is the InChIKey of 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is DHNIKRHWFJTKBI-QBFSEMIESA-N. The full InChI is InChI=1S/C17H22FNO4S/c1-3-13(11-18)12-23-15-4-5-16-14(10-15)6-7-19(17(16)20)8-9-24(2,21)22/h4-5,10-11H,3,6-9,12H2,1-2H3/b13-11-.
What are the key properties of 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one?
6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 355.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167689752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).