General Information of the Compound
| Compound ID |
CP0380186
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| Compound Name |
propan-2-yl (3aR,4R,5R,7S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate
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| Structure |
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| Formula |
C22H21F3N2O5
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| Molecular Weight |
450.413
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| Canonical SMILES |
CC(C)OC(=O)[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
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| InChI |
InChI=1S/C22H21F3N2O5/c1-10(2)31-19(30)14-8-20(3)15-16(21(14,4)32-20)18(29)27(17(15)28)12-6-5-11(9-26)13(7-12)22(23,24)25/h5-7,10,14-16H,8H2,1-4H3/t14-,15+,16-,20-,21-/m0/s1
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| InChIKey |
ZKJNIRIKKYLNHC-OBRACTJBSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound