(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone

C21H18F3N3O3S — CID 57410925

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone
SMILESO=C(c1cnc(Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)14-4-3-5-15(12-14)26-19-17-7-2-1-6-16(17)18(13-25-19)20(28)27-8-10-31(29,30)11-9-27/h1-7,12-13H,8-11H2,(H,25,26)
InChIKeyWAHSUCJXWINJNT-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.87
Rot. Bonds3

About (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone (PubChem CID 57410925) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone
PubChem CID57410925
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone
SMILESO=C(c1cnc(Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)14-4-3-5-15(12-14)26-19-17-7-2-1-6-16(17)18(13-25-19)20(28)27-8-10-31(29,30)11-9-27/h1-7,12-13H,8-11H2,(H,25,26)
InChIKeyWAHSUCJXWINJNT-UHFFFAOYSA-N
XLogP3.87
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone (CID 57410925) is (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone is O=C(c1cnc(Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone?
The InChIKey is WAHSUCJXWINJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c22-21(23,24)14-4-3-5-15(12-14)26-19-17-7-2-1-6-16(17)18(13-25-19)20(28)27-8-10-31(29,30)11-9-27/h1-7,12-13H,8-11H2,(H,25,26).
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone has a molecular weight of 449.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone is sourced from PubChem (CID 57410925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).