Y1W

(1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol

Created:2021-05-26
Last modified:  2021-10-20

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count65
Aromatic Bond Count17
2D diagram of Y1W
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Chemical Component Summary

Name(1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol
Systematic Name (OpenEye OEToolkits)(1~{S})-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoranyl-6-methoxy-quinolin-4-yl)ethanol
FormulaC25 H27 F N2 O6
Molecular Weight470.49
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC(CC1OCC(CO1)NCc1ccc2OCCOc2c1)c1c2cc(OC)ccc2ncc1F
SMILESCACTVS3.385COc1ccc2ncc(F)c([CH](O)C[CH]3OC[CH](CO3)NCc4ccc5OCCOc5c4)c2c1
SMILESOpenEye OEToolkits2.0.7COc1ccc2c(c1)c(c(cn2)F)C(CC3OCC(CO3)NCc4ccc5c(c4)OCCO5)O
Canonical SMILESCACTVS3.385 COc1ccc2ncc(F)c([C@@H](O)C[C@@H]3OC[C@H](CO3)NCc4ccc5OCCOc5c4)c2c1
Canonical SMILESOpenEye OEToolkits2.0.7 COc1ccc2c(c1)c(c(cn2)F)[C@H](CC3OCC(CO3)NCc4ccc5c(c4)OCCO5)O
InChIInChI1.03 InChI=1S/C25H27FN2O6/c1-30-17-3-4-20-18(9-17)25(19(26)12-28-20)21(29)10-24-33-13-16(14-34-24)27-11-15-2-5-22-23(8-15)32-7-6-31-22/h2-5,8-9,12,16,21,24,27,29H,6-7,10-11,13-14H2,1H3/t16-,21-,24-/m0/s1
InChIKeyInChI1.03 OWUGLCKBNARAPP-SWDVRCMSSA-N