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Gefitinib N-Oxide

CAT: 1596-AR-G01174-01Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-G01174-01Size:50 Units
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CAS Number
847949-51-3
Synonyms
4- (3- ((4- ((3-chloro-4-fluorophenyl) amino) -7-methoxyquinazolin-6-yl) oxy) propyl) morpholine4-oxide; N- (3-Chloro-4-fluorophenyl) -7-methoxy-6-[3- (4-oxido-4-morpholinyl) propoxy]-4-quinazolinamine; Gefitinib Morpholine N-oxide
Molecular Formula
C22H24ClFN4O4
Molecular Weight
462.91
API Name
Gefitinib

Chemical Information

Gefitinib N-Oxide
CAS Number847949-51-3
PubChem CID123134766
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-oxidomorpholin-4-ium-4-yl)propoxy]quinazolin-4-amine
Molecular FormulaC22H24ClFN4O4
Molecular Weight462.9
XLogP3.6
Topological Polar Surface Area83.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity588
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCC[N+]4(CCOCC4)[O-]
InChI
InChI=1S/C22H24ClFN4O4/c1-30-20-13-19-16(12-21(20)32-8-2-5-28(29)6-9-31-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
InChIKey
FIKOGZWCACSBHA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gefitinib N-Oxide
CAS: 847949-51-3
CID: 123134766
Formula: C22H24ClFN4O4
MW: 462.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.9
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass462.1470111
Monoisotopic Mass462.1470111
Topological Polar Surface Area83.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity588
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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