(5R,10E)-5-(3-chloro-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

C26H26ClFN4O2 — CID 46215511

About (5R,10E)-5-(3-chloro-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

(5R,10E)-5-(3-chloro-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 (PubChem CID 46215511) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is (5R,10E)-5-(3-chloro-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.

Molecular Properties

• Compound Name: (5R,10E)-5-(3-chloro-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
• PubChem CID: 46215511
• Molecular Formula: C26H26ClFN4O2
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.17
• IUPAC Name: (5R,10E)-5-(3-chloro-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
• SMILES: COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(Cl)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H26ClFN4O2/c1-17-15-31(16-29-17)24-8-5-18(13-25(24)33-2)12-20-4-3-10-32-23(9-11-34-30-26(20)32)19-6-7-22(28)21(27)14-19/h5-8,12-16,23H,3-4,9-11H2,1-2H3/b20-12+/t23-/m1/s1
• InChIKey: NNQGRJJMPMNVJR-GAISBVLPSA-N
• XLogP: 5.94
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,10E)-5-(3-chloro-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?

The IUPAC name of (5R,10E)-5-(3-chloro-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 46215511) is (5R,10E)-5-(3-chloro-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.

What is the SMILES notation for (5R,10E)-5-(3-chloro-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?

The canonical SMILES for (5R,10E)-5-(3-chloro-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 is COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(Cl)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of (5R,10E)-5-(3-chloro-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?

The InChIKey is NNQGRJJMPMNVJR-GAISBVLPSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/c1-17-15-31(16-29-17)24-8-5-18(13-25(24)33-2)12-20-4-3-10-32-23(9-11-34-30-26(20)32)19-6-7-22(28)21(27)14-19/h5-8,12-16,23H,3-4,9-11H2,1-2H3/b20-12+/t23-/m1/s1.

What are the key properties of (5R,10E)-5-(3-chloro-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?

(5R,10E)-5-(3-chloro-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 has a molecular weight of 480.97 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10E)-5-(3-chloro-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 is sourced from PubChem (CID 46215511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).