2SQ

(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid

Created: 2014-01-24
Last modified:  2014-06-11

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count64
Aromatic Bond Count12
2D diagram of 2SQ
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Chemical Component Summary

Name(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxidanylidene-isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
FormulaC26 H28 F N O5
Molecular Weight453.503
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(OC(C)(C)C)C=4N(C(=O)c1ccccc1C=4c3cc(F)c2OCCCc2c3C)C
SMILESCACTVS3.385CN1C(=O)c2ccccc2C(=C1[CH](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCCc4c3C
SMILESOpenEye OEToolkits1.7.6Cc1c(cc(c2c1CCCO2)F)C3=C(N(C(=O)c4c3cccc4)C)C(C(=O)O)OC(C)(C)C
Canonical SMILESCACTVS3.385 CN1C(=O)c2ccccc2C(=C1[C@H](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCCc4c3C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(cc(c2c1CCCO2)F)C3=C(N(C(=O)c4c3cccc4)C)[C@@H](C(=O)O)OC(C)(C)C
InChIInChI1.03 InChI=1S/C26H28FNO5/c1-14-15-11-8-12-32-22(15)19(27)13-18(14)20-16-9-6-7-10-17(16)24(29)28(5)21(20)23(25(30)31)33-26(2,3)4/h6-7,9-10,13,23H,8,11-12H2,1-5H3,(H,30,31)/t23-/m0/s1
InChIKeyInChI1.03 LDALHHGVIZRJPA-QHCPKHFHSA-N

Related Resource References

Resource NameReference
PubChem 68295552