General Information of the Compound
| Compound ID |
CP0570582
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| Compound Name |
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(diethylamino)but-2-en-1-one
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| Structure |
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| Formula |
C32H33ClFN5O3
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| Molecular Weight |
590.099
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| Canonical SMILES |
CCN(CC)C\C=C\C(=O)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc12
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| InChI |
InChI=1S/C32H33ClFN5O3/c1-3-38(4-2)13-6-10-31(40)39-14-7-15-41-30-19-27-25(18-28(30)39)32(36-21-35-27)37-24-11-12-29(26(33)17-24)42-20-22-8-5-9-23(34)16-22/h5-6,8-12,16-19,21H,3-4,7,13-15,20H2,1-2H3,(H,35,36,37)/b10-6+
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| InChIKey |
LRVQUKBVPJMLPP-UXBLZVDNSA-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