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Vandetanib N-oxide

CAT: 0926-XWC03022-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-XWC03022-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1797030-22-8
MDL Number
MFCD28343977
Smiles
C1=CC (=C (C=C1F) CC (=O) NN) N
Molecular Formula
C22H24BrFN4O3
Molecular Weight
491.40 g/mol
Controlled
No

Chemical Information

N-Oxide vandetanib
CAS Number1797030-22-8
PubChem CID99738037
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-1-oxidopiperidin-1-ium-4-yl)methoxy]quinazolin-4-amine
Molecular FormulaC22H24BrFN4O3
Molecular Weight491.4
XLogP4.4
Topological Polar Surface Area74.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity583
SMILES
C[N+]1(CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC)[O-]
InChI
InChI=1S/C22H24BrFN4O3/c1-28(29)7-5-14(6-8-28)12-31-21-11-19-16(10-20(21)30-2)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)
InChIKey
CNFXJGPXGDNUHJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Oxide vandetanib
CAS: 1797030-22-8
CID: 99738037
Formula: C22H24BrFN4O3
MW: 491.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.4
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass490.10158
Monoisotopic Mass490.10158
Topological Polar Surface Area74.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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