8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene

C27H23F6N3O2 — CID 90932255

IUPAC8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene
SMILESCOc1cc(C=C2OCCN3C2=CC3(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H23F6N3O2/c1-16-14-35(15-34-16)21-5-4-17(8-23(21)37-3)9-24-22-13-25(2,36(22)6-7-38-24)18-10-19(26(28,29)30)12-20(11-18)27(31,32)33/h4-5,8-15H,6-7H2,1-3H3
InChIKeyHYQNJYDECUSMNP-UHFFFAOYSA-N
MW535.49 g/mol
LogP6.71
Rot. Bonds4

About 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene

8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene (PubChem CID 90932255) has the molecular formula C27H23F6N3O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene
PubChem CID90932255
Molecular FormulaC27H23F6N3O2
Molecular Weight535.49 g/mol
Exact Mass535.17
IUPAC Name8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene
SMILESCOc1cc(C=C2OCCN3C2=CC3(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H23F6N3O2/c1-16-14-35(15-34-16)21-5-4-17(8-23(21)37-3)9-24-22-13-25(2,36(22)6-7-38-24)18-10-19(26(28,29)30)12-20(11-18)27(31,32)33/h4-5,8-15H,6-7H2,1-3H3
InChIKeyHYQNJYDECUSMNP-UHFFFAOYSA-N
XLogP6.71
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene with MolForge

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Related Compounds

(8E)-3-(3,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
CID 58476528
[(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
(3S,7Z)-3-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,5-dihydro-3aH-pyrano[3,4-c][1,2]oxazole
CID 25143879
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
3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide
CID 123320888
ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine
CID 143987491
4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one
CID 75171422
[(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
4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one
CID 69007146
ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine
CID 143987768
(2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one
CID 143467329
(10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one
CID 143987623

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene (CID 90932255) is 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene is COc1cc(C=C2OCCN3C2=CC3(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene?
The InChIKey is HYQNJYDECUSMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O2/c1-16-14-35(15-34-16)21-5-4-17(8-23(21)37-3)9-24-22-13-25(2,36(22)6-7-38-24)18-10-19(26(28,29)30)12-20(11-18)27(31,32)33/h4-5,8-15H,6-7H2,1-3H3.
What are the key properties of 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene?
8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene has a molecular weight of 535.49 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)phenyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-4-oxa-1-azabicyclo[4.2.0]oct-6-ene is sourced from PubChem (CID 90932255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).