Fluparoxan hydrochloride

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Basic information

CAS: 111793-41-0
Standard SMILES: Cl.Cl.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2.O
InChIKey: SDEFUPMOIFOLSQ-IYLDIKPPSA-N
Molecular formula: C20H24Cl2F2N2O5
Average molar mass: 481.3 g/mol
Monoisotopic mass: 480.1030336

Names & identifiers

Preferred name: Fluparoxan hydrochloride
IUPAC: bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride

Names & synonyms

Fluparoxan hydrochloride [USAN]GR50360A111793-41-0MD8HYM183KFluparoxan hydrochloride hydrateO53Z6W28DK(+/-)-Fluparoxan hydrochloride hemihydrateGR50360A, (-)-GR-50360A, (-)-Fluparoxan hydrochloride hemihydrate, (+/-)-(3aR,9Ar-rel-)-fluparoxan hydrochloride hydrateFluparoxan hydrochloride (USAN)

Show more names

139679-54-21H-(1,4)Benzodioxino(2,3-c)pyrrole, 5-fluoro-2,3,3a,9a-tetrahydro-, hydrochloride, hemihydrate, (3aS-trans)-1H-(1,4)Benzodioxino(2,3-C)pyrrole, 5-fluoro-2,3,3a,9a-tetrahydro-, hydrochloride, hydrate (2:1), trans-1H-(1,4)Benzodioxino(2,3-C)pyrrole, 5-fluoro-2,3,3a,9a-tetrahydro-, hydrochloride, hydrate (2:1), trans-(+/-)-1H-(1,4)Benzodioxino(2,3-C)pyrrole, 5-fluoro-2,3,3a,9a-tetrahydro-, hydrochloride, hydrate (2:2:1), (3aR,9aR)-rel-UNII-MD8HYM183K(3aS,9aS)-5-Fluoro-2,3,3a,9a-tetrahydro-1H-(1,4)benzodioxino(2,3-c)pyrrole hydrochloride, hemihydrate(3aS,9aS)-5-Fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole hydrochloride, hemihydrate

Database identifiers

CAS: 111793-41-0、139679-54-2
PubChem CID: 23724909
ChEMBL: CHEMBL3989732
UNII: MD8HYM183K、O53Z6W28DK

Properties

Computed structural properties

Topological polar surface area: 62 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 9
Rotatable bonds: 0
Heavy atoms: 31
Formal charge: 0
Complexity: 226

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Compound notes

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