Structural Complex
Chemical ID: Y1W
IUPAC 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
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(CC[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)ccnc2c1
InChI: InChI=1S/C24H26N2O4/c1-2-4-21-20(3-1)18(9-10-25-21)6-8-24-29-15-19(16-30-24)26-14-17-5-7-22-23(13-17)28-12-11-27-22/h1-5,7,9-10,13,19,24,26H,6,8,11-12,14-16H2/t19-,24-
InChI Key: LUTHOOYWBAKGGG-OGAOHHHESA-N
Physiochemical Descriptor:
Formula: C25 H27 F N2 O6
Molecular weight: 470.490
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 12.01 (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
OpenEye OEToolkits 2.0.7 (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
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 OC(CC1OCC(CO1)NCc1ccc2OCCOc2c1)c1c2cc(OC)ccc2ncc1F
InChI InChI 1.03 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
InChIKey InChI 1.03 OWUGLCKBNARAPP-SWDVRCMSSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc2ncc(F)c([C@@H](O)C[C@@H]3OC[C@H](CO3)NCc4ccc5OCCOc5c4)c2c1
SMILES CACTVS 3.385 COc1ccc2ncc(F)c([CH](O)C[CH]3OC[CH](CO3)NCc4ccc5OCCOc5c4)c2c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)c(c(cn2)F)[C@H](CC3OCC(CO3)NCc4ccc5c(c4)OCCO5)O
SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)c(c(cn2)F)C(CC3OCC(CO3)NCc4ccc5c(c4)OCCO5)O
Chemical Database Mapping
Database Reference ID
SureChEMBL SCHEMBL21935812
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