Structural Complex
Chemical ID: 71E
IUPAC Name: DZ 2384
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCc2ccc3c(c2)[C@@]2(c4ccccc4N[C@@H]2O3)c2oc(nc2-c2ncco2)CN1
InChI: InChI=1S/C24H18N4O4/c29-18-8-6-13-5-7-17-15(11-13)24(14-3-1-2-4-16(14)27-23(24)31-17)21-20(22-25-9-10-30-22)28-19(32-21)12-26-18/h1-5,7,9-11,23,27H,6,8,12H2,(H,26,29)/t23-,24+/m1/s1
InChI Key: WSEDMDRJEKKXMY-RPWUZVMVSA-N
Physiochemical Descriptor:
Formula: C34 H36 F N5 O7
Molecular weight: 645.677
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 5
Rotatable Bonds: 9
Heavy Atoms: 47
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C34H36FN5O7/c1-15(2)25(42)29(44)37-22-11-16-6-9-23-20(10-16)34(19-12-17(35)7-8-21(19)38-32(34)46-23)27-24(30-36-18(13-41)14-45-30)39-31(47-27)26(33(3,4)5)40-28(22)43/h6-10,12,14-15,22,25-26,32,38,41-42H,11,13H2,1-5H3,(H,37,44)(H,40,43)/t22-,25+,26+,32+,34-/m0/s1
InChIKey InChI 1.03 ASKSNRMVOUTNLC-SEOXBTAJSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)[C@@H](O)C(=O)N[C@H]1Cc2ccc3O[C@H]4Nc5ccc(F)cc5[C@@]4(c6oc(nc6c7occ(CO)n7)[C@@H](NC1=O)C(C)(C)C)c3c2
SMILES CACTVS 3.385 CC(C)[CH](O)C(=O)N[CH]1Cc2ccc3O[CH]4Nc5ccc(F)cc5[C]4(c6oc(nc6c7occ(CO)n7)[CH](NC1=O)C(C)(C)C)c3c2
SMILES_CANONICAL OpenEye OEToolkits 2.0.5 CC(C)[C@H](C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]4(c5cc(ccc5N[C@@H]4O3)F)c6c(nc(o6)[C@@H](NC1=O)C(C)(C)C)c7nc(co7)CO)O
SMILES OpenEye OEToolkits 2.0.5 CC(C)C(C(=O)NC1Cc2ccc3c(c2)C4(c5cc(ccc5NC4O3)F)c6c(nc(o6)C(NC1=O)C(C)(C)C)c7nc(co7)CO)O
Chemical Database Mapping
Database Reference ID
PubChem 137348551
ZINC ZINC000212084856
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