Structural Complex
Chemical ID: A1J24
IUPAC Name: (E)-N-(4-(9,10-dimethyl-7-(trifluoromethyl)-13,14-dihydro-9H-imidazo[4'',5'':5',6']benzo[1',2':2,3]oxocino[4,5,6-hi]indolizine-2-carbonyl)-2,6-difluorophenyl)-4-(((1r,4r)-4-methoxycyclohexyl)amino)but-2-enamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCNC1CCCCC1)Nc1ccc(C(=O)c2cc3c4c(cccn24)-c2ccc4[nH]cnc4c2OCC3)cc1
InChI: InChI=1S/C34H35N5O3/c40-30(9-4-17-35-24-6-2-1-3-7-24)38-25-12-10-22(11-13-25)33(41)29-20-23-16-19-42-34-27(14-15-28-31(34)37-21-36-28)26-8-5-18-39(29)32(23)26/h5,8,10-15,18,20-21,24,35H,1-4,6-7,9,16-17,19H2,(H,36,37)(H,38,40)
InChI Key: LXEOUJLABQXSJZ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C38 H38 F5 N5 O4
Molecular weight: 723.731
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 52
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C38H38F5N5O4/c1-20-45-34-29(47(20)2)19-26(38(41,42)43)32-25-6-5-14-48-30(18-21(35(25)48)12-15-52-37(32)34)36(50)22-16-27(39)33(28(40)17-22)46-31(49)7-4-13-44-23-8-10-24(51-3)11-9-23/h5-6,14,16-19,23-24,44H,4,7-13,15H2,1-3H3,(H,46,49)/t23-,24-
InChIKey InChI 1.06 XCYJZALAALHMDH-RQNOJGIXSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@@H]1CC[C@H](CC1)NCCCC(=O)Nc2c(F)cc(cc2F)C(=O)c3cc4CCOc5c6nc(C)n(C)c6cc(c5c7cccn3c47)C(F)(F)F
SMILES CACTVS 3.385 CO[CH]1CC[CH](CC1)NCCCC(=O)Nc2c(F)cc(cc2F)C(=O)c3cc4CCOc5c6nc(C)n(C)c6cc(c5c7cccn3c47)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1nc2c(n1C)cc(c-3c2OCCc4cc(n5c4c3ccc5)C(=O)c6cc(c(c(c6)F)NC(=O)CCCNC7CCC(CC7)OC)F)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1nc2c(n1C)cc(c-3c2OCCc4cc(n5c4c3ccc5)C(=O)c6cc(c(c(c6)F)NC(=O)CCCNC7CCC(CC7)OC)F)C(F)(F)F
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