1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

C23H27FIN5O3 — CID 111870361

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111870361) has the molecular formula C23H27FIN5O3 and a molecular weight of 567.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111870361
• Molecular Formula: C23H27FIN5O3
• Molecular Weight: 567.40 g/mol
• Exact Mass: 567.11
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
• SMILES: Cc1noc(CC/N=C(\NCCc2cccc(F)c2)Nc2ccc3c(c2)OCCCO3)n1.I
• InChI: InChI=1S/C23H26FN5O3.HI/c1-16-27-22(32-29-16)9-11-26-23(25-10-8-17-4-2-5-18(24)14-17)28-19-6-7-20-21(15-19)31-13-3-12-30-20;/h2,4-7,14-15H,3,8-13H2,1H3,(H2,25,26,28);1H
• InChIKey: SPEDJPUIHADLCZ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.40
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111870361) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is Cc1noc(CC/N=C(\NCCc2cccc(F)c2)Nc2ccc3c(c2)OCCCO3)n1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?

The InChIKey is SPEDJPUIHADLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3.HI/c1-16-27-22(32-29-16)9-11-26-23(25-10-8-17-4-2-5-18(24)14-17)28-19-6-7-20-21(15-19)31-13-3-12-30-20;/h2,4-7,14-15H,3,8-13H2,1H3,(H2,25,26,28);1H.

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 567.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111870361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).