General Information of the Compound
| Compound ID |
CP0538793
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| Compound Name |
(3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)pyridin-2-yl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
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| Structure |
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| Formula |
C22H24FNO2
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| Molecular Weight |
353.437
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| Canonical SMILES |
C[C@H]1OC(=O)[C@@H]2C[C@H](C)[C@@H](C)[C@@H]([C@H]12)c1ccc(cn1)-c1cccc(F)c1
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| InChI |
InChI=1S/C22H24FNO2/c1-12-9-18-21(14(3)26-22(18)25)20(13(12)2)19-8-7-16(11-24-19)15-5-4-6-17(23)10-15/h4-8,10-14,18,20-21H,9H2,1-3H3/t12-,13+,14+,18+,20+,21+/m0/s1
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| InChIKey |
AHWXCIPTJRLETK-OADJZVBOSA-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