3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine

C22H28N4O3 — CID 143996392

IUPAC3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine
SMILESCOc1cc(/C=C/C2=NOC(C3CCOCC3)CN2C)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H28N4O3/c1-16-13-26(15-23-16)19-6-4-17(12-20(19)27-3)5-7-22-24-29-21(14-25(22)2)18-8-10-28-11-9-18/h4-7,12-13,15,18,21H,8-11,14H2,1-3H3/b7-5+
InChIKeyACIJKMPRMRKRAB-FNORWQNLSA-N
MW396.49 g/mol
LogP3.27
Rot. Bonds5

About 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine

3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine (PubChem CID 143996392) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine
PubChem CID143996392
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine
SMILESCOc1cc(/C=C/C2=NOC(C3CCOCC3)CN2C)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H28N4O3/c1-16-13-26(15-23-16)19-6-4-17(12-20(19)27-3)5-7-22-24-29-21(14-25(22)2)18-8-10-28-11-9-18/h4-7,12-13,15,18,21H,8-11,14H2,1-3H3/b7-5+
InChIKeyACIJKMPRMRKRAB-FNORWQNLSA-N
XLogP3.27
TPSA61.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene
CID 143996418
(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46205875
8a-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]oxadiazolo[5,4-c][1,4]oxazine
CID 74389638
9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine
CID 25142009
8a-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-1,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-one
CID 59527987
5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
CID 74396155
5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
CID 25145267
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
8-cyclopropyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839149
5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 25145407
3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline
CID 74389987

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine?
The IUPAC name of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine (CID 143996392) is 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine.
What is the SMILES notation for 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine?
The canonical SMILES for 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine is COc1cc(/C=C/C2=NOC(C3CCOCC3)CN2C)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine?
The InChIKey is ACIJKMPRMRKRAB-FNORWQNLSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-13-26(15-23-16)19-6-4-17(12-20(19)27-3)5-7-22-24-29-21(14-25(22)2)18-8-10-28-11-9-18/h4-7,12-13,15,18,21H,8-11,14H2,1-3H3/b7-5+.
What are the key properties of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine?
3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine has a molecular weight of 396.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-6-(oxan-4-yl)-5,6-dihydro-1,2,4-oxadiazine is sourced from PubChem (CID 143996392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).