65U

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

Created:2016-02-01
Last modified:  2016-03-02

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count1
Bond Count50
Aromatic Bond Count17
2D diagram of 65U

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Chemical Component Summary

Name5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(3~{S})-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-1,2-oxazole-3-carboxamide
FormulaC21 H19 N3 O4
Molecular Weight377.393
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccccc1)Cc4cc(C(NC3COc2ccccc2N(C)C3=O)=O)no4
SMILESCACTVS3.385CN1C(=O)[CH](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3
SMILESOpenEye OEToolkits2.0.4CN1c2ccccc2OCC(C1=O)NC(=O)c3cc(on3)Cc4ccccc4
Canonical SMILESCACTVS3.385 CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3
Canonical SMILESOpenEye OEToolkits2.0.4 CN1c2ccccc2OC[C@@H](C1=O)NC(=O)c3cc(on3)Cc4ccccc4
InChIInChI1.03 InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyInChI1.03 KNOUWGGQMADIBV-KRWDZBQOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3785703
PubChem 90351311
ChEMBL CHEMBL3785703