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Also known as: 2090064-66-5, Vebicorvir [inn], Vebicorvir [usan], Abi-h0731, 16f6055smg, 11-oxo-n-((2-(trifluoromethyl)thiazol-5-yl)methyl)-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide

Molecular Formula

C₁₉H₁₂F₃N₃O₄S₂

Molecular Weight

467.4 g/mol

InChI Key

LBJVBJYMZKEREY-UHFFFAOYSA-N

FDA UNII

16F6055SMG

1 2D Structure

Vebicorvir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6,11,11-trioxo-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

2.1.2 InChI

InChI=1S/C19H12F3N3O4S2/c20-19(21,22)18-24-9-11(30-18)8-23-16(26)10-5-6-15-13(7-10)25-17(27)12-3-1-2-4-14(12)31(15,28)29/h1-7,9H,8H2,(H,23,26)(H,25,27)

2.1.3 InChI Key

LBJVBJYMZKEREY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=O)NC3=C(S2(=O)=O)C=CC(=C3)C(=O)NCC4=CN=C(S4)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

16F6055SMG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2090064-66-5

2. Vebicorvir [inn]

3. Vebicorvir [usan]

4. Abi-h0731

5. 16f6055smg

6. 11-oxo-n-((2-(trifluoromethyl)thiazol-5-yl)methyl)-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide

7. 5,5,11-trioxo-10,11-dihydro-5h-dibenzo[b,f][1,4]thiazepine-8-carboxylic Acid (2-trifluoromethyl-thiazol-5-ylmethyl)-amide

8. Dibenzo(b,f)(1,4)thiazepine-8-carboxamide, 10,11-dihydro-11-oxo-n-((2-(trifluoromethyl)-5-thiazolyl)methyl)-, 5,5-dioxide

9. Vebicorvir [who-dd]

10. Unii-16f6055smg

11. Chembl4650324

12. Schembl21250344

13. Who 11201

14. Hy-109195

15. Cs-0119137

16. 11-oxo-n-((2-(trifluoromethyl)thiazol-5-yl)methyl)-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide5,5-dioxide

17. 5,5,11-trioxo-n-((2-(trifluoromethyl)-1,3-thiazol-5-yl)methyl)-10,11-dihydro-5h- 5.lambda.6-dibenzo(b,f)(1,4)thiazepine-8-carboxamide

18. 6,11,11-trioxo-n-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5h-benzo[b][1,4]benzothiazepine-3-carboxamide

2.4 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₂F₃N₃O₄S₂
Molecular Weight	467.4 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	467.02213271 g/mol
Monoisotopic Mass	467.02213271 g/mol
Topological Polar Surface Area	142 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	817
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1