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

Systemtic Name: 4-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoranyl-benzoic acid Openeye Name: 4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoro-benzoic acid CAS Name: 4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid IUPAC Name: 4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid Traditional Name: 2-fluoro-4-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoic acid Formula: C21H18FN3O3 MolecularWeight: 379.384323

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18FN3O3/c1-4-7-25(15-5-6-16(21(27)28)18(22)10-15)11-14-9-17-19(8-12(14)2)23-13(3)24-20(17)26/h1,5-6,8-10H,7,11H2,2-3H3,(H,27,28)(H,23,24,26)