Structural Complex
Chemical ID: A1DL2
IUPAC Name: 6-[({(2r,5S)-2-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-1,3-dioxan-5-yl}amino)methyl]-2H-pyrazino[2,3-b][1,4]oxazin-3(4H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1COc2ncc(CN[C@H]3CO[C@H](CCc4ccnc5cccnc45)OC3)nc2N1
InChI: InChI=1S/C21H22N6O4/c28-17-12-31-21-20(27-17)26-14(9-25-21)8-24-15-10-29-18(30-11-15)4-3-13-5-7-22-16-2-1-6-23-19(13)16/h1-2,5-7,9,15,18,24H,3-4,8,10-12H2,(H,26,27,28)/t15-,18-
InChI Key: VBKJYEWSILNTKI-RZDIXWSQSA-N
Physiochemical Descriptor:
Formula: C22 H23 F N6 O6
Molecular weight: 486.453
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 3
Rotatable Bonds: 9
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 14.52 6-[({(2r,5S)-2-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-1,3-dioxan-5-yl}amino)methyl]-2H-pyrazino[2,3-b][1,4]oxazin-3(4H)-one
OpenEye OEToolkits 3.1.0.0 6-[[[2-[(1~{S})-2-(3-fluoranyl-6-methoxy-1,5-naphthyridin-4-yl)-1-oxidanyl-ethyl]-1,3-dioxan-5-yl]amino]methyl]-4~{H}-pyrazino[2,3-b][1,4]oxazin-3-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OC(Cc1c2nc(OC)ccc2ncc1F)C1OCC(NCc2cnc3OCC(=O)Nc3n2)CO1
InChI InChI 1.06 InChI=1S/C22H23FN6O6/c1-32-18-3-2-15-19(29-18)13(14(23)7-25-15)4-16(30)22-34-8-12(9-35-22)24-5-11-6-26-21-20(27-11)28-17(31)10-33-21/h2-3,6-7,12,16,22,24,30H,4-5,8-10H2,1H3,(H,27,28,31)/t12-,16-,22-/m0/s1
InChIKey InChI 1.06 OQSUGFUSYFLCSY-IEBOFQNGSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@@H](CO3)NCc4cnc5OCC(=O)Nc5n4)c2n1
SMILES CACTVS 3.385 COc1ccc2ncc(F)c(C[CH](O)[CH]3OC[CH](CO3)NCc4cnc5OCC(=O)Nc5n4)c2n1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 COc1ccc2c(n1)c(c(cn2)F)C[C@@H](C3OCC(CO3)NCc4cnc5c(n4)NC(=O)CO5)O
SMILES OpenEye OEToolkits 3.1.0.0 COc1ccc2c(n1)c(c(cn2)F)CC(C3OCC(CO3)NCc4cnc5c(n4)NC(=O)CO5)O
Feedback Form
Name
Email
Institute
Feedback