General Information of the Compound
| Compound ID |
CP0309401
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| Compound Name |
2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]-1,2-dihydroisoquinoline-3-carbonitrile
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| Structure |
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| Formula |
C21H17F3N2O4
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| Molecular Weight |
418.371
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| Canonical SMILES |
COc1ccc2c(c1)c(-c1cccc(c1)C(F)(F)F)c(C#N)n(CC(O)CO)c2=O
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| InChI |
InChI=1S/C21H17F3N2O4/c1-30-15-5-6-16-17(8-15)19(12-3-2-4-13(7-12)21(22,23)24)18(9-25)26(20(16)29)10-14(28)11-27/h2-8,14,27-28H,10-11H2,1H3
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| InChIKey |
BWXGEBUBIIIAGP-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