9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

C26H28N4O3 — CID 76813952

IUPAC9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(C=C2CCCN3CC(COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28N4O3/c1-19-15-30(18-27-19)24-11-10-20(14-25(24)31-2)13-21-7-6-12-29-16-23(33-28-26(21)29)17-32-22-8-4-3-5-9-22/h3-5,8-11,13-15,18,23H,6-7,12,16-17H2,1-2H3
InChIKeyGFRAZNIPEBVVEG-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.46
Rot. Bonds6

About 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 76813952) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID76813952
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(C=C2CCCN3CC(COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28N4O3/c1-19-15-30(18-27-19)24-11-10-20(14-25(24)31-2)13-21-7-6-12-29-16-23(33-28-26(21)29)17-32-22-8-4-3-5-9-22/h3-5,8-11,13-15,18,23H,6-7,12,16-17H2,1-2H3
InChIKeyGFRAZNIPEBVVEG-UHFFFAOYSA-N
XLogP4.46
TPSA61.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine with MolForge

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Related Compounds

(9E)-3-ethyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 58528731
(3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 123674061
methane;(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 160613344
(3S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 71459215
(9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045691
(3R,10E)-3-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46216528
(3R,10E)-3-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine;ethane
CID 143996286
(4S)-4-[(4-fluorophenoxy)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123859186
(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123814568
(4S)-4-benzyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123346936
(3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46214000
(3R,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46214001

Frequently Asked Questions

What is the IUPAC name of 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 76813952) is 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(C=C2CCCN3CC(COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1.
What is the InChIKey of 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is GFRAZNIPEBVVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-19-15-30(18-27-19)24-11-10-20(14-25(24)31-2)13-21-7-6-12-29-16-23(33-28-26(21)29)17-32-22-8-4-3-5-9-22/h3-5,8-11,13-15,18,23H,6-7,12,16-17H2,1-2H3.
What are the key properties of 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 444.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(phenoxymethyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 76813952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).