General Information of the Compound
| Compound ID |
CP0437531
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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-piperidin-1-ylbut-2-en-1-one
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| Structure |
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| Formula |
C33H33ClFN5O3
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| Molecular Weight |
602.11
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| Canonical SMILES |
Fc1cccc(COc2ccc(Nc3ncnc4cc5OCCCN(C(=O)\C=C\CN6CCCCC6)c5cc34)cc2Cl)c1
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| InChI |
InChI=1S/C33H33ClFN5O3/c34-27-18-25(10-11-30(27)43-21-23-7-4-8-24(35)17-23)38-33-26-19-29-31(20-28(26)36-22-37-33)42-16-6-15-40(29)32(41)9-5-14-39-12-2-1-3-13-39/h4-5,7-11,17-20,22H,1-3,6,12-16,21H2,(H,36,37,38)/b9-5+
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| InChIKey |
GNLUBKWNERBEDJ-WEVVVXLNSA-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