910297-53-9 Purity
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Specification
The molecular formula of O-Demethyl vandetanib is C21H22BrFN4O2.
Some synonyms for O-Demethyl vandetanib include 910298-60-1, O-DemethylVandetanib-d4, and SCHEMBL13458986.
The molecular weight of O-Demethyl vandetanib is 461.3 g/mol.
The IUPAC name of O-Demethyl vandetanib is 4-(4-bromo-2-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-ol.
The InChI of O-Demethyl vandetanib is InChI=1S/C21H22BrFN4O2/c1-27-6-4-13(5-7-27)11-29-20-10-18-15(9-19(20)28)21(25-12-24-18)26-17-3-2-14(22)8-16(17)23/h2-3,8-10,12-13,28H,4-7,11H2,1H3,(H,24,25,26).
The InChIKey of O-Demethyl vandetanib is XFRILWHQVZXWIN-UHFFFAOYSA-N.
The canonical SMILES of O-Demethyl vandetanib is CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)O.
The CAS number of O-Demethyl vandetanib is 910298-60-1.
Yes, O-Demethyl vandetanib is a canonicalized compound.