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Home> Hot Product Listed V   > Vandetanib

Vandetanib

CAS No.:338992-00-0
Molecular Weight:0
Molecular Formula:C22H24BrFN4O2 (Products with the same molecular formula)
MOL File:338992-00-0.mol
Names and Identifiers
Synonyms

Vandetanib(4-BROMO-2-FLUORO-PHENYL)-[6-METHOXY-7-(1-METHYL-PIPERIDIN-4-YLMETHOXY)-QUINAZOLIN-4-YL]-AMINE

Inchi
InChI=1/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
Canonical Smiles
CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC
Properties
Density
1.406 g/cm3
Boiling Point
538.2 °C at 760 mmHg
Refractive Index
1.629
Flash Point
279.3 °C
Computational chemical data

Molecular Weight:475.353963 [g/mol]
Molecular Formula:C22H24BrFN4O2
XLogP3-AA:4.9
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:6
Tautomer Count:3
Exact Mass:474.106667
MonoIsotopic Mass:474.106667
Topological Polar Surface Area:59.5
Heavy Atom Count:30
Formal Charge:0
Complexity:539
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Cation Count:3
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:4
Effective Rotor Count:7.2
Conformer Sampling RMSD:1
CID Conformer Count:152

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