Fasudil Hydrochloride Hydrate

Synopsis, Chemistry

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Also known as: 186694-02-0, Fasudil hydrochloride hemihydrate, Eril-s, Fasudil hcl semihydrate, Fasudil hydrochloride hydrate [jan], Li4l0r5y7t

Molecular Formula

C₂₈H₃₈Cl₂N₆O₅S₂

Molecular Weight

673.7 g/mol

InChI Key

AACOJGPCMIDLEY-UHFFFAOYSA-N

FDA UNII

LI4L0R5Y7T

1 2D Structure

Fasudil Hydrochloride Hydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(1,4-diazepan-1-ylsulfonyl)isoquinoline;hydrate;dihydrochloride

2.1.2 InChI

InChI=1S/2C14H17N3O2S.2ClH.H2O/c2*18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;;;/h2*1,3-5,7,11,15H,2,6,8-10H2;2*1H;1H2

2.1.3 InChI Key

AACOJGPCMIDLEY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.O.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

LI4L0R5Y7T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 186694-02-0

2. Fasudil Hydrochloride Hemihydrate

3. Eril-s

4. Fasudil Hcl Semihydrate

5. Fasudil Hydrochloride Hydrate [jan]

6. Li4l0r5y7t

7. 5-(hexahydro-1h-1,4-diazepine-1-ylsulfonyl)isoquinoline Hydrochloride Hemihydrate

8. 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline;hydrate;dihydrochloride

9. 5-((1,4-diazepan-1-yl)sulfonyl)isoquinoline Hydrochloride Hemihydrate

10. 1h-1,4-diazepine, Hexahydro-1-(5-isoquinolinylsulfonyl)-, Monohydrochloride, Hydrate (2:1)

11. Isoquinoline, 5-((hexahydro-1h-1,4-diazepin-1-yl)sulfonyl)-, Hydrochloride, Hydrate (2:2:1)

12. Fasudil Hydrochloride Hydrate (jan)

13. 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline,hydrate,dihydrochloride;5-(1,4-diazepan-1-ylsulfonyl)isoquinoline,hydrate,dihydrochloride

14. Hexahydro-1-(5-isoquinolinesulfonyl)-1h-1,4-diazepine Monohydrochloride Hemihydrate;hexahydro-1-(5-isoquinolinesulfonyl)-1h-1,4-diazepine Monohydrochloride Hemihydrate

15. Unii-li4l0r5y7t

16. Fasudil Hcl Hemihydrate

17. Eril-s (tn)

18. Dtxsid80171929

19. Chebi:180695

20. Fasudil (hydrochloride Semihydrate)

21. Bcp30939

22. D03115

23. F74621

24. A899480

25. Q27282992

26. 5-((1,4-diazepan-1-yl)sulfonyl)isoquinolinehydrochloridehemihydrate

27. 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline Hydrochloride Hydrate (2:2:1)

28. 5-(1,4-diazepane-1-sulfonyl)isoquinoline--hydrogen Chloride--water (2/2/1)

29. Fasudil Hydrochloride Hemihydrate;fasudil Hcl Semihydrate;ha-1077; Ha1077; Ha 1077

2.4 Create Date

2008-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₈Cl₂N₆O₅S₂
Molecular Weight	673.7 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	672.1722161 g/mol
Monoisotopic Mass	672.1722161 g/mol
Topological Polar Surface Area	142 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	421
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	5