EYN

2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide

Created: 2018-05-04
Last modified:  2019-01-09

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count62
Aromatic Bond Count12
2D diagram of EYN
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Chemical Component Summary

Name2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
Systematic Name (OpenEye OEToolkits)2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
FormulaC24 H26 F N3 O5
Molecular Weight455.479
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CNC(=O)C[CH]1COc2cc(F)c(CC(C)C)cc2N1C(=O)c3ccc4OCC(=O)Nc4c3
SMILESOpenEye OEToolkits2.0.6CC(C)Cc1cc2c(cc1F)OCC(N2C(=O)c3ccc4c(c3)NC(=O)CO4)CC(=O)NC
Canonical SMILESCACTVS3.385 CNC(=O)C[C@H]1COc2cc(F)c(CC(C)C)cc2N1C(=O)c3ccc4OCC(=O)Nc4c3
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)Cc1cc2c(cc1F)OC[C@@H](N2C(=O)c3ccc4c(c3)NC(=O)CO4)CC(=O)NC
InChIInChI1.03 InChI=1S/C24H26FN3O5/c1-13(2)6-15-8-19-21(10-17(15)25)32-11-16(9-22(29)26-3)28(19)24(31)14-4-5-20-18(7-14)27-23(30)12-33-20/h4-5,7-8,10,13,16H,6,9,11-12H2,1-3H3,(H,26,29)(H,27,30)/t16-/m0/s1
InChIKeyInChI1.03 OUCNRPREOGLYEL-INIZCTEOSA-N

Related Resource References

Resource NameReference
PubChem 135567452