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

Systemtic Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]hexanedioic acid Openeye Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoro-benzoyl]amino]hexanedioic acid CAS Name: (2S)-2-[[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorophenyl]-oxomethyl]amino]hexanedioic acid IUPAC Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]hexanedioic acid Traditional Name: (2S)-2-[[3-fluoro-2-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]adipic acid Formula: C27H27FN4O6 MolecularWeight: 522.524883

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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(CCCC(=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)N[C@@H](CCCC(=O)O)C(=O)O

InChI

InChI=1S/C27H27FN4O6/c1-4-11-32(14-17-13-19-22(12-15(17)2)29-16(3)30-26(19)36)24-18(7-5-8-20(24)28)25(35)31-21(27(37)38)9-6-10-23(33)34/h1,5,7-8,12-13,21H,6,9-11,14H2,2-3H3,(H,31,35)(H,33,34)(H,37,38)(H,29,30,36)/t21-/m0/s1