General Information of the Compound
| Compound ID |
CP0860174
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| Compound Name |
7-(3'''-Fluoropropoxy)-4-[3'-(1''H-imidazol-1''-yl)phenyl]-8-trifluoromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one
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| Structure |
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| Formula |
C22H18F4N4O2
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| Molecular Weight |
446.404
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| Canonical SMILES |
O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(OCCCF)c(C(F)(F)F)cc2N1
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| InChI |
InChI=1S/C22H18F4N4O2/c23-5-2-8-32-20-11-19-18(10-16(20)22(24,25)26)29-21(31)12-17(28-19)14-3-1-4-15(9-14)30-7-6-27-13-30/h1,3-4,6-7,9-11,13H,2,5,8,12H2,(H,29,31)
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| InChIKey |
NBLMHSHXYPPRSQ-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