General Information of the Compound
| Compound ID |
CP0397108
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| Compound Name |
propan-2-yl 2-cyano-4,4-dimethyl-6-[3-(trifluoromethyl)benzoyl]-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate
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| Structure |
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| Formula |
C23H22F3N3O3
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| Molecular Weight |
445.441
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| Canonical SMILES |
CC(C)OC(=O)C1=CN(CC(C)(C)c2cc([nH]c12)C#N)C(=O)c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C23H22F3N3O3/c1-13(2)32-21(31)17-11-29(12-22(3,4)18-9-16(10-27)28-19(17)18)20(30)14-6-5-7-15(8-14)23(24,25)26/h5-9,11,13,28H,12H2,1-4H3
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| InChIKey |
HEEVZNKQDQTZBT-UHFFFAOYSA-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