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Ro4491533

CAT: 0013-GTR19196561-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196561-02Size:50 mg
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Description
Ro4491533
CAS Number
579482-31-8
Field of Research
Neuroscience
Smiles
CC=1C=C2C (=CC1C (F) (F) F) NC (=O) CC (=N2) C3=CC (=CC=C3) C=4C=C (C) N=C (C) C4
Molecular Formula
C24H20F3N3O
Molecular Weight
423.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ro-4491533

an antagonist of both mGluR2 and mGluR3; structure in first source

CAS Number579482-31-8
PubChem CID11158623
IUPAC Name4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
Molecular FormulaC24H20F3N3O
Molecular Weight423.4
XLogP5
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity684
SMILES
CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=CC(=NC(=C4)C)C
InChI
InChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)
InChIKey
LYTVXCQQTLUEQR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ro-4491533
CAS: 579482-31-8
CID: 11158623
Formula: C24H20F3N3O
MW: 423.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.4
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass423.15584676
Monoisotopic Mass423.15584676
Topological Polar Surface Area54.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity684
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

Alternative Products

CatalogName
HY-118285Ro4491533

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