General Information of the Compound
| Compound ID |
CP0922391
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| Compound Name |
1-Benzo[b]thiophen-3-yl-3-[4-(4-nitro-2-trifluoromethylphenyl)-[1,4]-diazepan-1-yl]propan-1-one
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| Structure |
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| Formula |
C23H22F3N3O3S
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| Molecular Weight |
477.508
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| Canonical SMILES |
O=C(CCN1CCCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12
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| InChI |
InChI=1S/C23H22F3N3O3S/c24-23(25,26)19-14-16(29(31)32)6-7-20(19)28-10-3-9-27(12-13-28)11-8-21(30)18-15-33-22-5-2-1-4-17(18)22/h1-2,4-7,14-15H,3,8-13H2
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| InChIKey |
YNHUGQBAOKBGHE-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