1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-4-[(6R)-6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile

2.1.2 InChI

InChI=1S/C15H12ClN3O3/c1-15(7-20)5-12-13(14(21)22-15)19(8-18-12)10-3-2-9(6-17)11(16)4-10/h2-4,8,20H,5,7H2,1H3/t15-/m1/s1

2.1.3 InChI Key

MCVIVPZYYMNCAW-OAHLLOKOSA-N

2.2 Other Identifiers

2.2.1 UNII

AF4VW4GA3H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Af4vw4ga3h

2. 1868065-21-7

3. Refchem:1100972

4. Vicadrostat [inn]

5. Vicadrostat (usan/inn)

6. Vicadrostat [usan]

7. Orb2646390

8. Chembl6068035

9. Schembl17456323

10. Gtpl13885

11. Bi690517

12. Compound 29 A [wo2016014736a1]

13. Hy-163689

14. Cs-1099562

15. D13192

16. 2-chloro-4-((6r)-6-(hydroxymethyl)-6-methyl-4-oxo-6,7-dihydropyrano(3,4-d)imidazol-3(4h)-yl)benzonitrile

17. 2-chloro-4-[(6r)-6,7-dihydro-6-(hydroxymethyl)-6-methyl-4-oxopyrano[3,4-d]imidazol-3(4h)-yl]benzonitrile

18. 2-chloro-4-[(6r)-6-(hydroxymethyl)-6-methyl-4-oxo-7h-pyrano[3,4-d]imidazol-3-yl]benzonitrile

19. Benzonitrile, 2-chloro-4-((6r)-6,7-dihydro-6-(hydroxymethyl)-6-methyl-4-oxopyrano(3,4-d)imidazol-3(4h)-yl)-

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₂ClN₃O₃
Molecular Weight	317.72 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	88.1
Heavy Atom Count	22
Formal Charge	0
Complexity	508
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Vicadrostat