General Information of the Compound
| Compound ID |
CP0864176
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| Compound Name |
(3aS,10bS)-3a-benzyl-8-chloro-2-phenyl-5-(2-(phenylsulfonyl)ethyl)-5,6-dihydro-3aH-benzo[e]oxazolo[4,5-c]azepin-4(10bH)-one
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| Structure |
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| Formula |
C32H27ClN2O4S
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| Molecular Weight |
571.098
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| Canonical SMILES |
O=C1N(CCS(=O)(=O)c2ccccc2)Cc2cc(Cl)ccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
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| InChI |
InChI=1S/C32H27ClN2O4S/c33-26-16-17-28-25(20-26)22-35(18-19-40(37,38)27-14-8-3-9-15-27)31(36)32(21-23-10-4-1-5-11-23)29(28)39-30(34-32)24-12-6-2-7-13-24/h1-17,20,29H,18-19,21-22H2/t29-,32-/m0/s1
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| InChIKey |
CBZGSNVJMULVBV-NYDCQLBNSA-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