General Information of the Compound
| Compound ID |
CP0397105
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| Compound Name |
propan-2-yl 6-(3-chlorobenzoyl)-2-cyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate
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| Structure |
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| Formula |
C22H22ClN3O3
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| Molecular Weight |
411.889
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| Canonical SMILES |
CC(C)OC(=O)C1=CN(CC(C)(C)c2cc([nH]c12)C#N)C(=O)c1cccc(Cl)c1
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| InChI |
InChI=1S/C22H22ClN3O3/c1-13(2)29-21(28)17-11-26(20(27)14-6-5-7-15(23)8-14)12-22(3,4)18-9-16(10-24)25-19(17)18/h5-9,11,13,25H,12H2,1-4H3
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| InChIKey |
ROKZTLMZUBCQTD-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