General Information of the Compound
| Compound ID |
CP0522334
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| Compound Name |
(E)-3-(7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)benzonitrile
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| Structure |
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| Formula |
C21H17N3O2
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| Molecular Weight |
343.386
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| Canonical SMILES |
CC(C)(O)C#Cc1ccc2N=C(CC(=O)Nc2c1)c1cccc(c1)C#N
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| InChI |
InChI=1S/C21H17N3O2/c1-21(2,26)9-8-14-6-7-17-19(11-14)24-20(25)12-18(23-17)16-5-3-4-15(10-16)13-22/h3-7,10-11,26H,12H2,1-2H3,(H,24,25)
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| InChIKey |
GPITVZAXPPGWDC-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