4-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoranyl-2-methyl-4-oxidanylidene-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoic acid

Systemtic Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoranyl-2-methyl-4-oxidanylidene-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoic acid Openeye Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-2-methyl-4-oxo-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoic acid CAS Name: 4-[[3-[(2,2-dimethyl-1-oxopropoxy)methyl]-7-fluoro-2-methyl-4-oxo-6-quinazolinyl]methyl-prop-2-ynylamino]benzoic acid IUPAC Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid Traditional Name: 4-[[7-fluoro-4-keto-2-methyl-3-(pivaloyloxymethyl)quinazolin-6-yl]methyl-propargyl-amino]benzoic acid Formula: C26H26FN3O5 MolecularWeight: 479.500143

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=CC(=C(C=C2C(=O)N1COC(=O)C(C)(C)C)CN(CC#C)C3=CC=C(C=C3)C(=O)O)F

Isomeric SMILES

CC1=NC2=CC(=C(C=C2C(=O)N1COC(=O)C(C)(C)C)CN(CC#C)C3=CC=C(C=C3)C(=O)O)F

InChI

InChI=1S/C26H26FN3O5/c1-6-11-29(19-9-7-17(8-10-19)24(32)33)14-18-12-20-22(13-21(18)27)28-16(2)30(23(20)31)15-35-25(34)26(3,4)5/h1,7-10,12-13H,11,14-15H2,2-5H3,(H,32,33)