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RO4987655 1mg

CAT: 0628-A13272-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A13272-1Size:1 mg
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CAS Number
874101-00-5

Chemical Information

Ro-4987655

RO4987655 has been used in trials studying the treatment of Neoplasms.

CAS Number874101-00-5
PubChem CID11548630
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide
Molecular FormulaC20H19F3IN3O5
Molecular Weight565.3
XLogP3
Topological Polar Surface Area100
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity652
SMILES
C1CC(=O)N(OC1)CC2=CC(=C(C(=C2F)F)NC3=C(C=C(C=C3)I)F)C(=O)NOCCO
InChI
InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
InChIKey
FIMYFEGKMOCQKT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ro-4987655
CAS: 874101-00-5
CID: 11548630
Formula: C20H19F3IN3O5
MW: 565.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.3
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass565.03215
Monoisotopic Mass565.03215
Topological Polar Surface Area100 Ų
Heavy Atom Count32
Formal Charge0
Complexity652
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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B3261-10RO4987655
HY-14719RRO4987655 (Standard)

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