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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Chembl292963, (r)-minalrestat, Schembl9388567, Dtxsid50869780, Zinc597385, Bdbm50038843

Molecular Formula

C₁₉H₁₁BrF₂N₂O₄

Molecular Weight

449.2 g/mol

InChI Key

BMHZAHGTGIZZCT-LJQANCHMSA-N

1 2D Structure

Chembl292963

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

2.1.2 InChI

InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1

2.1.3 InChI Key

BMHZAHGTGIZZCT-LJQANCHMSA-N

2.1.4 Canonical SMILES

C1C(=O)NC(=O)C12C3=C(C=CC(=C3)F)C(=O)N(C2=O)CC4=C(C=C(C=C4)Br)F

2.1.5 Isomeric SMILES

C1C(=O)NC(=O)[C@]12C3=C(C=CC(=C3)F)C(=O)N(C2=O)CC4=C(C=C(C=C4)Br)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl292963

2. (r)-minalrestat

3. Schembl9388567

4. Dtxsid50869780

5. Zinc597385

6. Bdbm50038843

7. Db07450

8. Q27096670

9. (4r)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1h,2''h,5''h-spiro[isoquinoline-4,3''-pyrrolidine]-1,2'',3,5''(2h)-tetrone

10. (4r)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1h,2'h,5'h-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2h)-tetrone

11. (4r)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-2,3-dihydro-1h-spiro[isoquinoline-4,3''-pyrrolidine]-1,2'',3,5''-tetrone

12. 129688-57-9

13. 2-(4-bromo-2-fluorobenzyl)-6-fluoro-1h,2''h,5''h-spiro[isoquinoline-4,3''-pyrrolidine]-1,2'',3,5''(2h)-tetrone

14. 2-(4-bromo-2-fluorobenzyl)-6-fluorospiro[1,2,3,4-tetrahydroisoquinoline-4,3''-(tetrahydro-1''h-pyrrole)]-1,2'',3,5''-tetraone

15. 2[4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4-(1h),3''-pyrrolidine]-1,2'',3,5''(2h)-tetrone

16. Spiro[isoquinoline-4(1h),3'-pyrrolidine]-1,2',3,5'(2h)-tetrone, 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-, (3's)-

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₁BrF₂N₂O₄
Molecular Weight	449.2 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	447.98703 g/mol
Monoisotopic Mass	447.98703 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	735
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