[2-[(3-chloranyl-4-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate

Systemtic Name: [2-[(3-chloranyl-4-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: [2-(3-chloro-4-fluoro-anilino)-2-oxo-ethyl] 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid [2-(3-chloro-4-fluoro-anilino)-2-keto-ethyl] ester Formula: C22H27ClFN3O4 MolecularWeight: 451.918883

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCC(=O)OCC(=O)NC4=CC(=C(C=C4)F)Cl

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCC(=O)OCC(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H27ClFN3O4/c23-17-8-16(1-2-18(17)24)26-19(28)12-31-20(29)3-4-25-21(30)27-22-9-13-5-14(10-22)7-15(6-13)11-22/h1-2,8,13-15H,3-7,9-12H2,(H,26,28)(H2,25,27,30)