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Chemistry

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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

Vebicorvir
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 Weight 467.4 g/mol
Molecular Formula C19H12F3N3O4S2
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass467.02213271 g/mol
Monoisotopic Mass467.02213271 g/mol
Topological Polar Surface Area142 Ų
Heavy Atom Count31
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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