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21640-35-7 | 1,3,4(2H)-Isoquinolinetrione,2-(phenylmethyl)-
CAS No: 21640-35-7 Catalog No: AG007PP2 MDL No:
Product Description
Catalog Number:
AG007PP2
Chemical Name:
1,3,4(2H)-Isoquinolinetrione,2-(phenylmethyl)-
CAS Number:
21640-35-7
Molecular Formula:
C16H11NO3
Molecular Weight:
265.2634
IUPAC Name:
2-benzylisoquinoline-1,3,4-trione
InChI:
InChI=1S/C16H11NO3/c18-14-12-8-4-5-9-13(12)15(19)17(16(14)20)10-11-6-2-1-3-7-11/h1-9H,10H2
InChI Key:
MCRWFXGWJMDFON-UHFFFAOYSA-N
SMILES:
O=C1N(Cc2ccccc2)C(=O)c2c(C1=O)cccc2
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.074g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
265.268g/mol
Monoisotopic Mass:
265.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Design, synthesis, and biological evaluation of isoquinoline-1,3,4-trione derivatives as potent caspase-3 inhibitors. | Journal of medicinal chemistry 20060309 |
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