(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

C26H27FN4O3 — CID 56946527

IUPAC(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
SMILESCOc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@H](C)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN4O3/c1-17-15-30(16-28-17)23-11-6-19(14-24(23)33-3)13-20-5-4-12-31-25(20)29-34-26(31,18(2)32)21-7-9-22(27)10-8-21/h6-11,13-16,18,32H,4-5,12H2,1-3H3/b20-13+/t18-,26+/m0/s1
InChIKeyZSXIXOQFSWLHFD-UPYDVREFSA-N
MW462.53 g/mol
LogP4.39
Rot. Bonds5

About (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

(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 (PubChem CID 56946527) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56946527
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name(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
SMILESCOc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@H](C)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN4O3/c1-17-15-30(16-28-17)23-11-6-19(14-24(23)33-3)13-20-5-4-12-31-25(20)29-34-26(31,18(2)32)21-7-9-22(27)10-8-21/h6-11,13-16,18,32H,4-5,12H2,1-3H3/b20-13+/t18-,26+/m0/s1
InChIKeyZSXIXOQFSWLHFD-UPYDVREFSA-N
XLogP4.39
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@H](C)O)ccc1-n1cnc(C)c1.
What is the InChIKey of (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?
The InChIKey is ZSXIXOQFSWLHFD-UPYDVREFSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-17-15-30(16-28-17)23-11-6-19(14-24(23)33-3)13-20-5-4-12-31-25(20)29-34-26(31,18(2)32)21-7-9-22(27)10-8-21/h6-11,13-16,18,32H,4-5,12H2,1-3H3/b20-13+/t18-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56946527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).