7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one

C19H17F3N2O2S — CID 176707585

IUPAC7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one
SMILESCn1ccc2c(C(CF)Nc3ccc(F)cc3S(C)=O)cc(F)cc2c1=O
InChIInChI=1S/C19H17F3N2O2S/c1-24-6-5-13-14(7-12(22)8-15(13)19(24)25)17(10-20)23-16-4-3-11(21)9-18(16)27(2)26/h3-9,17,23H,10H2,1-2H3
InChIKeyMLPUOWHRTWDWNZ-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.68
Rot. Bonds5

About 7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one

7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one (PubChem CID 176707585) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one
PubChem CID176707585
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one
SMILESCn1ccc2c(C(CF)Nc3ccc(F)cc3S(C)=O)cc(F)cc2c1=O
InChIInChI=1S/C19H17F3N2O2S/c1-24-6-5-13-14(7-12(22)8-15(13)19(24)25)17(10-20)23-16-4-3-11(21)9-18(16)27(2)26/h3-9,17,23H,10H2,1-2H3
InChIKeyMLPUOWHRTWDWNZ-UHFFFAOYSA-N
XLogP3.68
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one?
The IUPAC name of 7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one (CID 176707585) is 7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one is Cn1ccc2c(C(CF)Nc3ccc(F)cc3S(C)=O)cc(F)cc2c1=O.
What is the InChIKey of 7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one?
The InChIKey is MLPUOWHRTWDWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-24-6-5-13-14(7-12(22)8-15(13)19(24)25)17(10-20)23-16-4-3-11(21)9-18(16)27(2)26/h3-9,17,23H,10H2,1-2H3.
What are the key properties of 7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one?
7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one has a molecular weight of 394.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 176707585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).