[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxidanylidene-propan-2-yl] 2-(3-bromanyl-1-adamantyl)ethanoate

Systemtic Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxidanylidene-propan-2-yl] 2-(3-bromanyl-1-adamantyl)ethanoate Openeye Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-methyl-2-oxo-ethyl] 2-(3-bromo-1-adamantyl)acetate CAS Name: 2-(3-bromo-1-adamantyl)acetic acid [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate Traditional Name: 2-(3-bromo-1-adamantyl)acetic acid [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-keto-1-methyl-ethyl] ester Formula: C23H28BrNO5 MolecularWeight: 478.37612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC2=C(C=C1)OCCO2)OC(=O)CC34CC5CC(C3)CC(C5)(C4)Br

Isomeric SMILES

CC(C(=O)NC1=CC2=C(C=C1)OCCO2)OC(=O)CC34CC5CC(C3)CC(C5)(C4)Br

InChI

InChI=1S/C23H28BrNO5/c1-14(21(27)25-17-2-3-18-19(7-17)29-5-4-28-18)30-20(26)12-22-8-15-6-16(9-22)11-23(24,10-15)13-22/h2-3,7,14-16H,4-6,8-13H2,1H3,(H,25,27)