General Information of the Compound
| Compound ID |
CP0417810
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| Compound Name |
US8722896, (-)-(3R)-1-Benzyl-N-(9-chloro- 3,3-difluoro-3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpyrrolidine-3- carboxamide
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| Structure |
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| Formula |
C26H31ClF2N2O3
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| Molecular Weight |
492.994
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCC(F)(F)COc2c1)C(=O)C1CCN(Cc2ccccc2)C1
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| InChI |
InChI=1S/C26H31ClF2N2O3/c1-18(2)12-31(25(32)21-8-9-30(15-21)13-19-6-4-3-5-7-19)14-20-10-22(27)24-23(11-20)33-16-26(28,29)17-34-24/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3
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| InChIKey |
QLOPNYMOPOUCLT-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