2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]octanedioic acid

Systemtic Name: 2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]octanedioic acid Openeye Name: 2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoro-benzoyl]amino]octanedioic acid CAS Name: 2-[[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorophenyl]-oxomethyl]amino]octanedioic acid IUPAC Name: 2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]octanedioic acid Traditional Name: 2-[[3-fluoro-2-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]suberic acid Formula: C29H31FN4O6 MolecularWeight: 550.578043

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CN(CC#C)C3=C(C=CC=C3F)C(=O)NC(CCCCCC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CN(CC#C)C3=C(C=CC=C3F)C(=O)NC(CCCCCC(=O)O)C(=O)O

InChI

InChI=1S/C29H31FN4O6/c1-4-13-34(16-19-15-21-24(14-17(19)2)31-18(3)32-28(21)38)26-20(9-8-10-22(26)30)27(37)33-23(29(39)40)11-6-5-7-12-25(35)36/h1,8-10,14-15,23H,5-7,11-13,16H2,2-3H3,(H,33,37)(H,35,36)(H,39,40)(H,31,32,38)