(R)-minalrestat

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Basic information

CAS: 129688-56-8
Standard SMILES: O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIKey: BMHZAHGTGIZZCT-LJQANCHMSA-N
Molecular formula: C19H11BrF2N2O4
Average molar mass: 449.2 g/mol
Monoisotopic mass: 447.98703

Names & identifiers

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

Names & synonyms

(R)-minalrestat(4R)-2-((4-bromo-2-fluorophenyl)methyl)-6-fluoro-2,3-dihydro-1H-spiro(isoquinoline-4,3'-pyrrolidine)-1,2',3,5'-tetrone(4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetroneRefChem:407412CHEMBL2929632[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE129688-57-9Minalrestat, (R)-JM4S8KM2DUSCHEMBL9388567SCHEMBL29727574DTXSID50869780

Show more names

BDBM50038843DB07450NS00068340Q27096670(3'R)-2-[(4-Bromo-2-fluorophenyl)methyl]-6-fluoro-1H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2H)-tetrone(4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2''H,5''H-spiro[isoquinoline-4,3''-pyrrolidine]-1,2'',3,5''(2H)-tetrone(4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2H)-tetrone(4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-spiro[isoquinoline-4,3''-pyrrolidine]-1,2'',3,5''-tetrone

Database identifiers

CAS: 129688-56-8、129688-57-9
PubChem CID: 447950
DTXSID: DTXSID50869780
ChEMBL: CHEMBL292963
UNII: JM4S8KM2DU

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 83.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 28
Formal charge: 0
Complexity: 735

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

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Compound notes

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