ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

C54H52F2N8O9 — CID 158391556

IUPACethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)C=CCN21.CCOC(=O)[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)C[C@@H](O)CN21
InChIInChI=1S/C27H27FN4O5.C27H25FN4O4/c1-4-36-26(34)27(20-6-8-21(28)9-7-20)32-15-22(33)13-19(25(32)30-37-27)11-18-5-10-23(24(12-18)35-3)31-14-17(2)29-16-31;1-4-35-26(33)27(21-8-10-22(28)11-9-21)32-13-5-6-20(25(32)30-36-27)14-19-7-12-23(24(15-19)34-3)31-16-18(2)29-17-31/h5-12,14,16,22,33H,4,13,15H2,1-3H3;5-12,14-17H,4,13H2,1-3H3/b19-11+;20-14+/t22-,27+;27-/m10/s1
InChIKeyGXAHEVCZAHPRFI-NYPMKWCSSA-N
MW995.05 g/mol
LogP7.88
Rot. Bonds12

About ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 158391556) has the molecular formula C54H52F2N8O9 and a molecular weight of 995.05 g/mol. Its IUPAC name is ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
PubChem CID158391556
Molecular FormulaC54H52F2N8O9
Molecular Weight995.05 g/mol
Exact Mass994.38
IUPAC Nameethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)C=CCN21.CCOC(=O)[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)C[C@@H](O)CN21
InChIInChI=1S/C27H27FN4O5.C27H25FN4O4/c1-4-36-26(34)27(20-6-8-21(28)9-7-20)32-15-22(33)13-19(25(32)30-37-27)11-18-5-10-23(24(12-18)35-3)31-14-17(2)29-16-31;1-4-35-26(33)27(21-8-10-22(28)11-9-21)32-13-5-6-20(25(32)30-36-27)14-19-7-12-23(24(15-19)34-3)31-16-18(2)29-17-31/h5-12,14,16,22,33H,4,13,15H2,1-3H3;5-12,14-17H,4,13H2,1-3H3/b19-11+;20-14+/t22-,27+;27-/m10/s1
InChIKeyGXAHEVCZAHPRFI-NYPMKWCSSA-N
XLogP7.88
TPSA176.59 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.05
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate with MolForge

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Related Compounds

[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 25144288
[(8E)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 56946629
(1R)-1-[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol
CID 56946526
(1S)-1-[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol
CID 56946527
(9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one
CID 46214986
8a-(4-fluorophenyl)-5-(hydroxymethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-one
CID 25143480
1-[(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanone
CID 25143732
1-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanone
CID 25143733
(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid
CID 25144154
ethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 25145409
ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
CID 25145551
1-[(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol
CID 25145554

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
The IUPAC name of ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (CID 158391556) is ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is CCOC(=O)[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)C=CCN21.CCOC(=O)[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)C[C@@H](O)CN21.
What is the InChIKey of ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
The InChIKey is GXAHEVCZAHPRFI-NYPMKWCSSA-N. The full InChI is InChI=1S/C27H27FN4O5.C27H25FN4O4/c1-4-36-26(34)27(20-6-8-21(28)9-7-20)32-15-22(33)13-19(25(32)30-37-27)11-18-5-10-23(24(12-18)35-3)31-14-17(2)29-16-31;1-4-35-26(33)27(21-8-10-22(28)11-9-21)32-13-5-6-20(25(32)30-36-27)14-19-7-12-23(24(15-19)34-3)31-16-18(2)29-17-31/h5-12,14,16,22,33H,4,13,15H2,1-3H3;5-12,14-17H,4,13H2,1-3H3/b19-11+;20-14+/t22-,27+;27-/m10/s1.
What are the key properties of ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 995.05 g/mol, XLogP of 7.88, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6R,8E)-3-(4-fluorophenyl)-6-hydroxy-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 158391556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).