FFZ

3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE

Created:2018-06-27
Last modified:  2019-07-10

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count2
Bond Count66
Aromatic Bond Count12
2D diagram of FFZ
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Chemical Component Summary

Name3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE
Systematic Name (OpenEye OEToolkits)3-[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}-(phenylmethyl)prop-2-ynamide
FormulaC28 H29 N3 O3
Molecular Weight455.548
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc3ccc(C=1C2C(C(N(C(C)C)N=1)=O)CC=CC2)cc3C#CC(=O)NCc4ccccc4
SMILESCACTVS3.385COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34
SMILESOpenEye OEToolkits2.0.7CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC
Canonical SMILESCACTVS3.385 COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC
InChIInChI1.03 InChI=1S/C28H29N3O3/c1-19(2)31-28(33)24-12-8-7-11-23(24)27(30-31)22-13-15-25(34-3)21(17-22)14-16-26(32)29-18-20-9-5-4-6-10-20/h4-10,13,15,17,19,23-24H,11-12,18H2,1-3H3,(H,29,32)/t23-,24+/m0/s1
InChIKeyInChI1.03 CNKULZYKNGMIIR-BJKOFHAPSA-N

Related Resource References

Resource NameReference
PubChem 138454907