ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol

C27H33FN4O4 — CID 143988051

IUPACethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
SMILESCC.COc1cc(/C=C2\OCCN3C2NOC3(CO)c2ccc(C)cc2F)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H27FN4O4.C2H6/c1-16-4-6-19(20(26)10-16)25(14-31)30-8-9-33-23(24(30)28-34-25)12-18-5-7-21(22(11-18)32-3)29-13-17(2)27-15-29;1-2/h4-7,10-13,15,24,28,31H,8-9,14H2,1-3H3;1-2H3/b23-12-;
InChIKeyHSLHMDUCVSSRFB-DYHCZZJSSA-N
MW496.58 g/mol
LogP4.04
Rot. Bonds5

About ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol

ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol (PubChem CID 143988051) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol.

Molecular Properties

Compound Nameethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
PubChem CID143988051
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Nameethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
SMILESCC.COc1cc(/C=C2\OCCN3C2NOC3(CO)c2ccc(C)cc2F)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H27FN4O4.C2H6/c1-16-4-6-19(20(26)10-16)25(14-31)30-8-9-33-23(24(30)28-34-25)12-18-5-7-21(22(11-18)32-3)29-13-17(2)27-15-29;1-2/h4-7,10-13,15,24,28,31H,8-9,14H2,1-3H3;1-2H3/b23-12-;
InChIKeyHSLHMDUCVSSRFB-DYHCZZJSSA-N
XLogP4.04
TPSA81.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol with MolForge

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Related Compounds

[(8Z)-3-(2,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 58476385
[(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 90242855
[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 46199883
[(8E)-3-(2,5-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 46200043
[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 67545610
[6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75145981
[(8E)-3-(3-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]methanol
CID 56946529
4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-pyrimido[2,1-c][1,4]oxazin-2-one
CID 74394683
ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one
CID 143988016
[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75147485
(8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 70281803
[4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol
CID 74395391

Frequently Asked Questions

What is the IUPAC name of ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol?
The IUPAC name of ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol (CID 143988051) is ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol.
What is the SMILES notation for ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol?
The canonical SMILES for ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol is CC.COc1cc(/C=C2\OCCN3C2NOC3(CO)c2ccc(C)cc2F)ccc1-n1cnc(C)c1.
What is the InChIKey of ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol?
The InChIKey is HSLHMDUCVSSRFB-DYHCZZJSSA-N. The full InChI is InChI=1S/C25H27FN4O4.C2H6/c1-16-4-6-19(20(26)10-16)25(14-31)30-8-9-33-23(24(30)28-34-25)12-18-5-7-21(22(11-18)32-3)29-13-17(2)27-15-29;1-2/h4-7,10-13,15,24,28,31H,8-9,14H2,1-3H3;1-2H3/b23-12-;.
What are the key properties of ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol?
ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol has a molecular weight of 496.58 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(8Z)-3-(2-fluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,8a-tetrahydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol is sourced from PubChem (CID 143988051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).