ELZ

10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide

Created:2018-03-29
Last modified:  2018-07-04

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count67
Aromatic Bond Count11
2D diagram of ELZ
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Chemical Component Summary

Name10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
Systematic Name (OpenEye OEToolkits)10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
FormulaC25 H27 N5 O6
Molecular Weight493.512
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN1CC[C](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O
SMILESOpenEye OEToolkits2.0.6CN1CCC(C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5CCOCC5)C(=O)N)O
Canonical SMILESCACTVS3.385 CN1CC[C@@](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O
Canonical SMILESOpenEye OEToolkits2.0.6 CN1CC[C@](C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5CCOCC5)C(=O)N)O
InChIInChI1.03 InChI=1S/C25H27N5O6/c1-29-9-8-25(34,24(29)33)7-4-15-2-3-18-17(14-15)22-28-19(21(26)31)20(30(22)10-13-36-18)23(32)27-16-5-11-35-12-6-16/h2-3,14,16,34H,5-6,8-13H2,1H3,(H2,26,31)(H,27,32)/t25-/m0/s1
InChIKeyInChI1.03 ZGTZKIXFBFZCBL-VWLOTQADSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3696708
PubChem 86693399
ChEMBL CHEMBL3696708