5-[4-(1-adamantylcarbonyl)piperazin-1-yl]-4-bromanyl-1-benzofuran-2-carboxylic acid

Systemtic Name: 5-[4-(1-adamantylcarbonyl)piperazin-1-yl]-4-bromanyl-1-benzofuran-2-carboxylic acid Openeye Name: 5-[4-(adamantane-1-carbonyl)piperazin-1-yl]-4-bromo-benzofuran-2-carboxylic acid CAS Name: 5-[4-[1-adamantyl(oxo)methyl]-1-piperazinyl]-4-bromo-2-benzofurancarboxylic acid IUPAC Name: 5-[4-(adamantane-1-carbonyl)piperazin-1-yl]-4-bromo-1-benzofuran-2-carboxylic acid Traditional Name: 5-[4-(adamantane-1-carbonyl)piperazino]-4-bromo-coumarilic acid Formula: C24H27BrN2O4 MolecularWeight: 487.38618

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C3=C(C=C2)OC(=C3)C(=O)O)Br)C(=O)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

C1CN(CCN1C2=C(C3=C(C=C2)OC(=C3)C(=O)O)Br)C(=O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C24H27BrN2O4/c25-21-17-10-20(22(28)29)31-19(17)2-1-18(21)26-3-5-27(6-4-26)23(30)24-11-14-7-15(12-24)9-16(8-14)13-24/h1-2,10,14-16H,3-9,11-13H2,(H,28,29)