(3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

C26H28N4O2 — CID 123674061

About (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

(3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (PubChem CID 123674061) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

Molecular Properties

• Compound Name: (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
• PubChem CID: 123674061
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
• SMILES: COc1cc(C=C2CCCN3CC[C@H](c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H28N4O2/c1-19-17-30(18-27-19)23-11-10-20(16-25(23)31-2)15-22-9-6-13-29-14-12-24(32-28-26(22)29)21-7-4-3-5-8-21/h3-5,7-8,10-11,15-18,24H,6,9,12-14H2,1-2H3/t24-/m1/s1
• InChIKey: DQOYEQSNDJFFKT-XMMPIXPASA-N
• XLogP: 5.14
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The IUPAC name of (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (CID 123674061) is (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

What is the SMILES notation for (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The canonical SMILES for (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is COc1cc(C=C2CCCN3CC[C@H](c4ccccc4)ON=C23)ccc1-n1cnc(C)c1.

What is the InChIKey of (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The InChIKey is DQOYEQSNDJFFKT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-17-30(18-27-19)23-11-10-20(16-25(23)31-2)15-22-9-6-13-29-14-12-24(32-28-26(22)29)21-7-4-3-5-8-21/h3-5,7-8,10-11,15-18,24H,6,9,12-14H2,1-2H3/t24-/m1/s1.

What are the key properties of (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

(3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine has a molecular weight of 428.54 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is sourced from PubChem (CID 123674061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).