General Information of the Compound
| Compound ID |
CP0573094
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| Compound Name |
(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)pyridin-2-yl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
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| Structure |
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| Formula |
C21H20F3NO2
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| Molecular Weight |
375.39
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| Canonical SMILES |
C[C@H]1OC(=O)[C@@H]2CC(F)(F)[C@@H](C)[C@@H]([C@H]12)c1ccc(cn1)-c1cccc(F)c1
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| InChI |
InChI=1S/C21H20F3NO2/c1-11-18(19-12(2)27-20(26)16(19)9-21(11,23)24)17-7-6-14(10-25-17)13-4-3-5-15(22)8-13/h3-8,10-12,16,18-19H,9H2,1-2H3/t11-,12+,16+,18+,19+/m0/s1
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| InChIKey |
DNKBZUWGRJYQDV-PCKNYGHKSA-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