(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

C26H26ClFN4O2 — CID 46214000

About (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

(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 (PubChem CID 46214000) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 46214000
• Molecular Formula: C26H26ClFN4O2
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.17
• IUPAC Name: (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
• SMILES: COc1cc(/C=C2\CCCN3CC[C@@H](c4cc(F)cc(Cl)c4)ON=C23)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H26ClFN4O2/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/h5-6,10-16,24H,3-4,7-9H2,1-2H3/b19-10+/t24-/m0/s1
• InChIKey: GYAZOBIEKWKUTN-NWPBLZEJSA-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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(/C=C2\CCCN3CC[C@@H](c4cc(F)cc(Cl)c4)ON=C23)ccc1-n1cnc(C)c1.

What is the InChIKey of (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?

The InChIKey is GYAZOBIEKWKUTN-NWPBLZEJSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/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/h5-6,10-16,24H,3-4,7-9H2,1-2H3/b19-10+/t24-/m0/s1.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 46214000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).