[Go]
PubMed | Entrez | Structure | PubChem | Help
PubChem » Compound Summary
 


L 365031 - Compound Summary (CID 196641)

CCK antagonist


Drug and Chemical Information: (Total:1)         

Literature

Literature Keyword Mining Tool


Depositor-Supplied Synonyms: (Total: 5)
Sort:
L 365031
L-365,031
1-Methyl-3-(4-bromobenzoyl)amino-5-phenyl-3H-1,4-benzodiazepin-2-one
Benzamide, 4-bromo-N-(2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-
111035-59-7


Properties Computed from Structure:
Molecular Weight448.31192 [g/mol]
Molecular FormulaC23H18BrN3O2
XLogP33.9
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count2
Exact Mass447.058239
MonoIsotopic Mass447.058239
Topological Polar Surface Area61.8
Heavy Atom Count29
Formal Charge0
Complexity638
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 4-bromo-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
Canonical SMILES: CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC=C(C=C3)Br)C4=CC=CC=C4
InChI: InChI=1S/C23H18BrN3O2/c1-27-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)25-21
(23(27)29)26-22(28)16-11-13-17(24)14-12-16/h2-14,21H,1H3,(H,26,28)
InChIKey: FHCLUARBHKHIQK-UHFFFAOYSA-N


Compound Information:
CID 196641   
Create Date: 2005-08-09

Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 47 Links
Similar Conformers: 572 Links    View Conformers


Substance Information:
Substances: 4 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID 10262172 - External ID: 196641

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14759754 - External ID: 00001391

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 33516722 - External ID: 170352

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 773853 - External ID: 111035597
     

2D

3D
Compound ID196641
Molecular Weight448.31192 [g/mol]
Molecular FormulaC23H18BrN3O2
XLogP33.9
H-Bond Donor1
H-Bond Acceptor3


 Write to Helpdesk | Disclaimer | Privacy statement | Accessibility