(3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine

C26H28N4O3 — CID 90819602

IUPAC(3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
SMILESCOc1cc(C=C2O[C@H](C)CN3C2=NO[C@]3(C)c2ccc(C)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28N4O3/c1-17-6-9-21(10-7-17)26(4)30-15-19(3)32-24(25(30)28-33-26)13-20-8-11-22(23(12-20)31-5)29-14-18(2)27-16-29/h6-14,16,19H,15H2,1-5H3/t19-,26-/m1/s1
InChIKeyRRWPLWBVASUIJU-NIYFSFCBSA-N
MW444.54 g/mol
LogP4.78
Rot. Bonds4

About (3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine

(3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine (PubChem CID 90819602) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine.

Molecular Properties

Compound Name(3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
PubChem CID90819602
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
SMILESCOc1cc(C=C2O[C@H](C)CN3C2=NO[C@]3(C)c2ccc(C)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28N4O3/c1-17-6-9-21(10-7-17)26(4)30-15-19(3)32-24(25(30)28-33-26)13-20-8-11-22(23(12-20)31-5)29-14-18(2)27-16-29/h6-14,16,19H,15H2,1-5H3/t19-,26-/m1/s1
InChIKeyRRWPLWBVASUIJU-NIYFSFCBSA-N
XLogP4.78
TPSA61.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-one
CID 74394599
(4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]
CID 91607243
(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
1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol
CID 25143208
(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine
CID 90045705
(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one
CID 16739018
(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
(6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
CID 91036092
[(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
3-(5-fluoro-3-pyridinyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methylspiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]
CID 74819842
8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3-pyridin-2-yl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 76798099
(6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
CID 68719011

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine?
The IUPAC name of (3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine (CID 90819602) is (3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine.
What is the SMILES notation for (3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine?
The canonical SMILES for (3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine is COc1cc(C=C2O[C@H](C)CN3C2=NO[C@]3(C)c2ccc(C)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine?
The InChIKey is RRWPLWBVASUIJU-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17-6-9-21(10-7-17)26(4)30-15-19(3)32-24(25(30)28-33-26)13-20-8-11-22(23(12-20)31-5)29-14-18(2)27-16-29/h6-14,16,19H,15H2,1-5H3/t19-,26-/m1/s1.
What are the key properties of (3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine?
(3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine has a molecular weight of 444.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine is sourced from PubChem (CID 90819602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).