(4S,9E)-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

C26H28N4O2 — CID 46206545

IUPAC(4S,9E)-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
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H]3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28N4O2/c1-19-16-29(18-27-19)24-11-10-21(15-25(24)31-2)13-22-9-6-12-30-23(17-32-28-26(22)30)14-20-7-4-3-5-8-20/h3-5,7-8,10-11,13,15-16,18,23H,6,9,12,14,17H2,1-2H3/b22-13+/t23-/m0/s1
InChIKeyGEAXGUUWFUZNAF-YQZDYSOMSA-N
MW428.54 g/mol
LogP4.62
Rot. Bonds5

About (4S,9E)-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

(4S,9E)-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 (PubChem CID 46206545) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (4S,9E)-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.

Molecular Properties

Compound Name(4S,9E)-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
PubChem CID46206545
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(4S,9E)-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
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H]3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28N4O2/c1-19-16-29(18-27-19)24-11-10-21(15-25(24)31-2)13-22-9-6-12-30-23(17-32-28-26(22)30)14-20-7-4-3-5-8-20/h3-5,7-8,10-11,13,15-16,18,23H,6,9,12,14,17H2,1-2H3/b22-13+/t23-/m0/s1
InChIKeyGEAXGUUWFUZNAF-YQZDYSOMSA-N
XLogP4.62
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,9E)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9E)-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?
The IUPAC name of (4S,9E)-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 46206545) is (4S,9E)-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.
What is the SMILES notation for (4S,9E)-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?
The canonical SMILES for (4S,9E)-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 is COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3Cc2ccccc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S,9E)-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?
The InChIKey is GEAXGUUWFUZNAF-YQZDYSOMSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-16-29(18-27-19)24-11-10-21(15-25(24)31-2)13-22-9-6-12-30-23(17-32-28-26(22)30)14-20-7-4-3-5-8-20/h3-5,7-8,10-11,13,15-16,18,23H,6,9,12,14,17H2,1-2H3/b22-13+/t23-/m0/s1.
What are the key properties of (4S,9E)-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?
(4S,9E)-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 has a molecular weight of 428.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E)-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 is sourced from PubChem (CID 46206545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).