(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

C26H28N4O2 — CID 46214507

IUPAC(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
SMILESCOc1cc(/C=C2\CCCN3CC(c4ccccc4)CON=C23)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28N4O2/c1-19-15-30(18-27-19)24-11-10-20(14-25(24)31-2)13-22-9-6-12-29-16-23(17-32-28-26(22)29)21-7-4-3-5-8-21/h3-5,7-8,10-11,13-15,18,23H,6,9,12,16-17H2,1-2H3/b22-13+
InChIKeyIFGWJEDKGZEEME-LPYMAVHISA-N
MW428.54 g/mol
LogP4.80
Rot. Bonds4

About (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (PubChem CID 46214507) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

Molecular Properties

Compound Name(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
PubChem CID46214507
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
SMILESCOc1cc(/C=C2\CCCN3CC(c4ccccc4)CON=C23)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28N4O2/c1-19-15-30(18-27-19)24-11-10-20(14-25(24)31-2)13-22-9-6-12-29-16-23(17-32-28-26(22)29)21-7-4-3-5-8-21/h3-5,7-8,10-11,13-15,18,23H,6,9,12,16-17H2,1-2H3/b22-13+
InChIKeyIFGWJEDKGZEEME-LPYMAVHISA-N
XLogP4.80
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
The IUPAC name of (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (CID 46214507) is (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.
What is the SMILES notation for (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
The canonical SMILES for (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is COc1cc(/C=C2\CCCN3CC(c4ccccc4)CON=C23)ccc1-n1cnc(C)c1.
What is the InChIKey of (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
The InChIKey is IFGWJEDKGZEEME-LPYMAVHISA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-15-30(18-27-19)24-11-10-20(14-25(24)31-2)13-22-9-6-12-29-16-23(17-32-28-26(22)29)21-7-4-3-5-8-21/h3-5,7-8,10-11,13-15,18,23H,6,9,12,16-17H2,1-2H3/b22-13+.
What are the key properties of (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine has a molecular weight of 428.54 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is sourced from PubChem (CID 46214507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).