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1443211-72-0 | 1,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-4-(2-pyrimidinylmethyl)-7-[4-(trifluoromethoxy)phenyl]-
CAS No: 1443211-72-0 Catalog No: AG001JBG MDL No:
Product Description
Catalog Number:
AG001JBG
Chemical Name:
1,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-4-(2-pyrimidinylmethyl)-7-[4-(trifluoromethoxy)phenyl]-
CAS Number:
1443211-72-0
Molecular Formula:
C21H16F3N3O3
Molecular Weight:
415.3652
IUPAC Name:
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
InChI:
InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
InChI Key:
YNUAEEJQYHYLMS-UHFFFAOYSA-N
SMILES:
O=C1N(CCOc2c1cc(cc2)c1ccc(cc1)OC(F)(F)F)Cc1ncccn1
UNII:
PUY08529FK
Properties
Complexity:
578
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
415.114g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
415.372g/mol
Monoisotopic Mass:
415.114g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
64.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| Design and modular parallel synthesis of a MCR derived alpha-helix mimetic protein-protein interaction inhibitor scaffold. | Bioorganic & medicinal chemistry letters 20060315 |
| Substituted 1,4-benzodiazepine-2,5-diones as alpha-helix mimetic antagonists of the HDM2-p53 protein-protein interaction. | Chemical biology & drug design 20060301 |
| Structure-based design, synthesis, and biological evaluation of novel 1,4-diazepines as HDM2 antagonists. | Bioorganic & medicinal chemistry letters 20050401 |
| Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells. | Journal of medicinal chemistry 20050224 |
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