(3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

C26H28ClFN4O2 — CID 70235022

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

(3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (PubChem CID 70235022) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

Molecular Properties

• Compound Name: (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
• PubChem CID: 70235022
• Molecular Formula: C26H28ClFN4O2
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.19
• IUPAC Name: (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
• SMILES: COc1cc(/C=C2\CCCN3CC[C@@H](c4cc(F)cc(Cl)c4)ON=C23)ccc1N1C=NC(C)C1
• InChI: InChI=1S/C26H28ClFN4O2/c1-17-15-32(16-29-17)23-6-5-18(11-25(23)33-2)10-19-4-3-8-31-9-7-24(34-30-26(19)31)20-12-21(27)14-22(28)13-20/h5-6,10-14,16-17,24H,3-4,7-9,15H2,1-2H3/b19-10+/t17?,24-/m0/s1
• InChIKey: GBDZEBVLXYNKAW-XJSUAEANSA-N
• XLogP: 5.68
• TPSA: 49.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The IUPAC name of (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (CID 70235022) is (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

What is the SMILES notation for (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The canonical SMILES for (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is COc1cc(/C=C2\CCCN3CC[C@@H](c4cc(F)cc(Cl)c4)ON=C23)ccc1N1C=NC(C)C1.

What is the InChIKey of (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The InChIKey is GBDZEBVLXYNKAW-XJSUAEANSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c1-17-15-32(16-29-17)23-6-5-18(11-25(23)33-2)10-19-4-3-8-31-9-7-24(34-30-26(19)31)20-12-21(27)14-22(28)13-20/h5-6,10-14,16-17,24H,3-4,7-9,15H2,1-2H3/b19-10+/t17?,24-/m0/s1.

What are the key properties of (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

(3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine has a molecular weight of 482.99 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10E)-3-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methyl-4,5-dihydroimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is sourced from PubChem (CID 70235022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).