General Information of the Compound
| Compound ID |
CP0473211
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| Compound Name |
methyl (4aR,7aS)-3,3-difluoro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-1-carboxylate
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| Structure |
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| Formula |
C19H21F2NO3
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| Molecular Weight |
349.377
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| Canonical SMILES |
COC(=O)N1CC(F)(F)C(O)(C#Cc2cccc(C)c2)[C@@H]2CCC[C@H]12
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| InChI |
InChI=1S/C19H21F2NO3/c1-13-5-3-6-14(11-13)9-10-18(24)15-7-4-8-16(15)22(17(23)25-2)12-19(18,20)21/h3,5-6,11,15-16,24H,4,7-8,12H2,1-2H3/t15-,16+,18?/m1/s1
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| InChIKey |
BKZWJBXYAXOSIJ-LNKXUWQBSA-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