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

C29H32F2N4O3 — CID 46214505

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

(4S,5S,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propoxy-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (PubChem CID 46214505) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is (4S,5S,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propoxy-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

Molecular Properties

• Compound Name: (4S,5S,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propoxy-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
• PubChem CID: 46214505
• Molecular Formula: C29H32F2N4O3
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: (4S,5S,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propoxy-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
• SMILES: CCCO[C@@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN2[C@H]1c1cc(F)cc(F)c1
• InChI: InChI=1S/C29H32F2N4O3/c1-4-10-37-27-17-38-33-29-21(6-5-9-35(29)28(27)22-13-23(30)15-24(31)14-22)11-20-7-8-25(26(12-20)36-3)34-16-19(2)32-18-34/h7-8,11-16,18,27-28H,4-6,9-10,17H2,1-3H3/b21-11+/t27-,28+/m1/s1
• InChIKey: FKGYIWCMEGSIMX-QKNCEOJESA-N
• XLogP: 5.83
• TPSA: 61.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S,5S,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propoxy-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (CID 46214505) is (4S,5S,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propoxy-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

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

The canonical SMILES for (4S,5S,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propoxy-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is CCCO[C@@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN2[C@H]1c1cc(F)cc(F)c1.

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

The InChIKey is FKGYIWCMEGSIMX-QKNCEOJESA-N. The full InChI is InChI=1S/C29H32F2N4O3/c1-4-10-37-27-17-38-33-29-21(6-5-9-35(29)28(27)22-13-23(30)15-24(31)14-22)11-20-7-8-25(26(12-20)36-3)34-16-19(2)32-18-34/h7-8,11-16,18,27-28H,4-6,9-10,17H2,1-3H3/b21-11+/t27-,28+/m1/s1.

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

(4S,5S,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propoxy-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine has a molecular weight of 522.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propoxy-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is sourced from PubChem (CID 46214505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).