General Information of the Compound
| Compound ID |
CP0454556
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| Compound Name |
(E)-N-(2,2-difluoroethyl)-3-[4-[2-(4-fluorophenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C27H25F3N2O2
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| Molecular Weight |
466.503
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| Canonical SMILES |
CC1(N(CCc2cc(O)ccc12)c1ccc(F)cc1)c1ccc(\C=C\C(=O)NCC(F)F)cc1
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| InChI |
InChI=1S/C27H25F3N2O2/c1-27(20-5-2-18(3-6-20)4-13-26(34)31-17-25(29)30)24-12-11-23(33)16-19(24)14-15-32(27)22-9-7-21(28)8-10-22/h2-13,16,25,33H,14-15,17H2,1H3,(H,31,34)/b13-4+
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| InChIKey |
VGURYIFDOXQWCN-YIXHJXPBSA-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