General Information of the Compound
| Compound ID |
CP0464462
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| Compound Name |
(1S,6R,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-6-methyl-3,5-dioxo-2,4,8-triaza-tricyclo[5.2.1.0*2,6*]decane-8-carboxylic acid tert-butyl ester
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| Structure |
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| Formula |
C21H21F3N4O4
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| Molecular Weight |
450.417
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| Canonical SMILES |
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@]1(C)N2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
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| InChI |
InChI=1S/C21H21F3N4O4/c1-19(2,3)32-18(31)26-10-13-8-15(26)20(4)16(29)27(17(30)28(13)20)12-6-5-11(9-25)14(7-12)21(22,23)24/h5-7,13,15H,8,10H2,1-4H3/t13-,15-,20+/m0/s1
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| InChIKey |
BOROTNFLIVKJEO-ZQGRQUNCSA-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