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F46

Summary
Name:N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
Formula:C33 H30 F N3 O5
Formal charge:0
Formula weight:567.607 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
OpenEye OEToolkits1.7.6N-[2-fluoranyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxidanylidene-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc2ccc(cc2NC(=O)c1ccccc1)Nc5ccc6C(=O)c4cc(OCCN3CCOCC3)ccc4COc6c5
InChIInChI1.03InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39)
InChIKeyInChI1.03OPUXVIDSMSFXIU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Fc1ccc(Nc2ccc3C(=O)c4cc(OCCN5CCOCC5)ccc4COc3c2)cc1NC(=O)c6ccccc6
SMILESCACTVS3.370Fc1ccc(Nc2ccc3C(=O)c4cc(OCCN5CCOCC5)ccc4COc3c2)cc1NC(=O)c6ccccc6
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)OCc5ccc(cc5C4=O)OCCN6CCOCC6
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)OCc5ccc(cc5C4=O)OCCN6CCOCC6

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PDB entries from 2024-05-01

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