(3R,10E)-3-(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

C26H27FN4O2 — CID 46216528

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

(3R,10E)-3-(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 46216528) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is (3R,10E)-3-(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: (3R,10E)-3-(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: 46216528
• Molecular Formula: C26H27FN4O2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.21
• IUPAC Name: (3R,10E)-3-(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\CCCN3CC[C@H](c4ccc(F)cc4)ON=C23)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H27FN4O2/c1-18-16-31(17-28-18)23-10-5-19(15-25(23)32-2)14-21-4-3-12-30-13-11-24(33-29-26(21)30)20-6-8-22(27)9-7-20/h5-10,14-17,24H,3-4,11-13H2,1-2H3/b21-14+/t24-/m1/s1
• InChIKey: RCGSXNNEINRPEU-JRXNCPAPSA-N
• XLogP: 5.28
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,10E)-3-(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 (3R,10E)-3-(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 46216528) is (3R,10E)-3-(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 (3R,10E)-3-(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 (3R,10E)-3-(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\CCCN3CC[C@H](c4ccc(F)cc4)ON=C23)ccc1-n1cnc(C)c1.

What is the InChIKey of (3R,10E)-3-(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 RCGSXNNEINRPEU-JRXNCPAPSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-18-16-31(17-28-18)23-10-5-19(15-25(23)32-2)14-21-4-3-12-30-13-11-24(33-29-26(21)30)20-6-8-22(27)9-7-20/h5-10,14-17,24H,3-4,11-13H2,1-2H3/b21-14+/t24-/m1/s1.

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

(3R,10E)-3-(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 446.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,10E)-3-(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 46216528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).