Zilpaterol hydrochloride

Synopsis, Chemistry

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Also known as: 119520-06-8, Zilpaterol hcl, Ex8iep25ju, (9r,10r)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride, 9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride, Imidazo(4,5,1-jk)(1)benzazepin-2(1h)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-((1-methylethyl)amino)-, monohydrochloride

Molecular Formula

C₁₄H₂₀ClN₃O₂

Molecular Weight

297.78 g/mol

InChI Key

GIEFXLLRTJNFGT-LOCPCMAASA-N

FDA UNII

EX8IEP25JU

1 2D Structure

Zilpaterol hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride

2.1.2 InChI

InChI=1S/C14H19N3O2.ClH/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);1H/t11-,13-;/m1./s1

2.1.3 InChI Key

GIEFXLLRTJNFGT-LOCPCMAASA-N

2.1.4 Canonical SMILES

CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O.Cl

2.1.5 Isomeric SMILES

CC(C)N[C@@H]1CCN2C3=C([C@H]1O)C=CC=C3NC2=O.Cl

2.2 Other Identifiers

2.2.1 UNII

EX8IEP25JU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 119520-06-8

2. Zilpaterol Hcl

3. Ex8iep25ju

4. (9r,10r)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride

5. 9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride

6. Imidazo(4,5,1-jk)(1)benzazepin-2(1h)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-((1-methylethyl)amino)-, Monohydrochloride

7. Rac-(6r,7r)-7-hydroxy-6-(isopropylamino)-4,5,6,7-tetrahydroimidazo(4,5,1-jk)(1)benzazepin-2(1h)-one Hydrochloride

8. Unii-ex8iep25ju

9. Schembl135498

10. Chembl513390

11. Amy23433

12. Mfcd09033213

13. Zilpaterol Hydrochloride [mi]

14. Akos015967220

15. Zilpaterol Hydrochloride [mart.]

16. Zilpaterol Hydrochloride [green Book]

17. 520z068

18. A903870

19. J-501696

20. Q27277408

21. (6r,7r)-6-hydroxy-7-(isopropylamino)-6,7,8,9-tetrahydro-2,9a-diazabenzo[cd]azulen-1(2h)-one Hydrochloride

22. (9r,10r)-9-hydroxy-10-[(propan-2-yl)amino]-1,3-diazatricyclo[6.4.1.0?,??]trideca-4,6,8(13)-trien-2-one Hydrochloride

23. Trans-4,5,6,7-tetrahydro-7-hydroxy-6-(isopropylamino)imidazo[4,5,1-jk]-[1]benzazepin-2(1h)-one Hydrochloride

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₀ClN₃O₂
Molecular Weight	297.78 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	297.1244046 g/mol
Monoisotopic Mass	297.1244046 g/mol
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	361
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2