General Information of the Compound
| Compound ID |
CP0549367
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| Compound Name |
US8722896, (+/-)-4-Benzyl-N-(9-fluoro-3,4- dihydro-2H-1,5-benzodioxepin- 7-ylmethyl)-N- isobutylpiperazine-2- carboxamide
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| Structure |
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| Formula |
C26H34FN3O3
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| Molecular Weight |
455.574
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| Canonical SMILES |
CC(C)CN(Cc1cc(F)c2OCCCOc2c1)C(=O)C1CN(Cc2ccccc2)CCN1
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| InChI |
InChI=1S/C26H34FN3O3/c1-19(2)15-30(17-21-13-22(27)25-24(14-21)32-11-6-12-33-25)26(31)23-18-29(10-9-28-23)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,23,28H,6,9-12,15-18H2,1-2H3
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| InChIKey |
VRABPJUSIDKFQP-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