N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine

C26H30F2N6O — CID 91144568

About N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine

N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine (PubChem CID 91144568) has the molecular formula C26H30F2N6O and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine.

Molecular Properties

• Compound Name: N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine
• PubChem CID: 91144568
• Molecular Formula: C26H30F2N6O
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.24
• IUPAC Name: N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine
• SMILES: COC1=CC(=Nc2nc3n(n2)CCCCCC3c2ccc(F)c(F)c2)CCCC1n1cnc(C)c1
• InChI: InChI=1S/C26H30F2N6O/c1-17-15-33(16-29-17)23-9-6-7-19(14-24(23)35-2)30-26-31-25-20(8-4-3-5-12-34(25)32-26)18-10-11-21(27)22(28)13-18/h10-11,13-16,20,23H,3-9,12H2,1-2H3
• InChIKey: XIOGIFWIGRAADU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine?

The IUPAC name of N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine (CID 91144568) is N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine.

What is the SMILES notation for N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine?

The canonical SMILES for N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine is COC1=CC(=Nc2nc3n(n2)CCCCCC3c2ccc(F)c(F)c2)CCCC1n1cnc(C)c1.

What is the InChIKey of N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine?

The InChIKey is XIOGIFWIGRAADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O/c1-17-15-33(16-29-17)23-9-6-7-19(14-24(23)35-2)30-26-31-25-20(8-4-3-5-12-34(25)32-26)18-10-11-21(27)22(28)13-18/h10-11,13-16,20,23H,3-9,12H2,1-2H3.

What are the key properties of N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine?

N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine has a molecular weight of 480.56 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine is sourced from PubChem (CID 91144568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).