908

4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide

Created: 2016-06-08
Last modified:  2018-03-14

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count2
Bond Count68
Aromatic Bond Count12
2D diagram of 908
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Chemical Component Summary

Name4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
Systematic Name (OpenEye OEToolkits)4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
FormulaC27 H30 N4 O4
Molecular Weight474.552
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34
SMILESOpenEye OEToolkits2.0.5CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)NCC(=O)N)OC
Canonical SMILESCACTVS3.385 COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34
Canonical SMILESOpenEye OEToolkits2.0.5 CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)NCC(=O)N)OC
InChIInChI1.03 InChI=1S/C27H30N4O4/c1-16(2)31-27(34)21-7-5-4-6-20(21)25(30-31)19-12-13-23(35-3)22(14-19)17-8-10-18(11-9-17)26(33)29-15-24(28)32/h4-5,8-14,16,20-21H,6-7,15H2,1-3H3,(H2,28,32)(H,29,33)/t20-,21+/m0/s1
InChIKeyInChI1.03 STNWAGAHKRPYDJ-LEWJYISDSA-N

Related Resource References

Resource NameReference
PubChem 132471729
ChEMBL CHEMBL4204999