7Z1

(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone

Created:2016-12-13
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count2
Bond Count69
Aromatic Bond Count23
2D diagram of 7Z1
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Chemical Component Summary

Name(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone
Synonyms2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone
FormulaC29 H29 F N4 O2
Molecular Weight484.565
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCOc1ccc(F)c(c1)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5
SMILESOpenEye OEToolkits2.0.6CCOc1ccc(c(c1)C(C(=O)N2CCCC2c3ccccc3)Nc4ccc5c(c4)ccnc5N)F
Canonical SMILESCACTVS3.385 CCOc1ccc(F)c(c1)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[C@@H]4c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.6 CCOc1ccc(c(c1)[C@H](C(=O)N2CCC[C@@H]2c3ccccc3)Nc4ccc5c(c4)ccnc5N)F
InChIInChI1.03 InChI=1S/C29H29FN4O2/c1-2-36-22-11-13-25(30)24(18-22)27(33-21-10-12-23-20(17-21)14-15-32-28(23)31)29(35)34-16-6-9-26(34)19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18,26-27,33H,2,6,9,16H2,1H3,(H2,31,32)/t26-,27-/m1/s1
InChIKeyInChI1.03 KYHMCMPFXIGNJI-KAYWLYCHSA-N

Related Resource References

Resource NameReference
PubChem 129009702