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Butofilolol

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Chemistry

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Also known as: Cafide, 58930-32-8, 64552-17-6, 1-[2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-5-fluorophenyl]-1-butanone, Butofilolol [inn], Cm-6805

Molecular Formula

C₁₇H₂₆FNO₃

Molecular Weight

311.4 g/mol

InChI Key

NMBNQRJDEPOXCP-UHFFFAOYSA-N

FDA UNII

4AZC6Y5A8G

1 2D Structure

Butofilolol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl]butan-1-one

2.1.2 InChI

InChI=1S/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3

2.1.3 InChI Key

NMBNQRJDEPOXCP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC(=O)C1=C(C=CC(=C1)F)OCC(CNC(C)(C)C)O

2.2 Other Identifiers

2.2.1 UNII

4AZC6Y5A8G

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Butofilolol, (+-)-isomer

2. Cafide

3. Cm 6805

4. Cm-6805

2.3.2 Depositor-Supplied Synonyms

1. Cafide

2. 58930-32-8

3. 64552-17-6

4. 1-[2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-5-fluorophenyl]-1-butanone

5. Butofilolol [inn]

6. Cm-6805

7. 4azc6y5a8g

8. 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl]butan-1-one

9. 1-(2-(3-(tert-butylamino)-2-hydroxypropoxy)-5-fluorophenyl)butan-1-one

10. (+/-)-2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorobutyrophenone

11. 2'-(3-(tert-butylamino)-2-hydroxypropoxy)-5'-fluorobutyrophenone

12. 1-{2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl}butan-1-one

13. 1-butanone, 1-(2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-5-fluorophenyl)-

14. Unii-4azc6y5a8g

15. Butofilololum [inn-latin]

16. Einecs 261-502-5

17. Cm 6805

18. Butofilolol [mi]

19. Butofilolol [mart.]

20. Schembl78268

21. Chembl157443

22. Dtxsid30867082

23. Chebi:135327

24. Bbl101859

25. Mfcd00864575

26. Stl555656

27. Akos007930875

28. Hy-w096097

29. As-73617

30. Cs-0147735

31. L013404

32. Sr-01000945082

33. Q5002736

34. Sr-01000945082-1

35. 1-{2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl}-1-butanone

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₆FNO₃
Molecular Weight	311.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	311.18967185 g/mol
Monoisotopic Mass	311.18967185 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	343
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Adrenergic beta-Antagonists

Drugs that bind to but do not activate beta-adrenergic receptors thereby blocking the actions of beta-adrenergic agonists. Adrenergic beta-antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches, and anxiety. (See all compounds classified as Adrenergic beta-Antagonists.)

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