(1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

C27H25FIN5O — CID 122180526

About (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

(1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 122180526) has the molecular formula C27H25FIN5O and a molecular weight of 579.43 g/mol. Its IUPAC name is (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

• Compound Name: (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
• PubChem CID: 122180526
• Molecular Formula: C27H25FIN5O
• Molecular Weight: 579.43 g/mol
• Exact Mass: 579.11
• IUPAC Name: (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
• SMILES: CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccc(N=[N+]=[N-])c([125I])c1
• InChI: InChI=1S/C27H25FIN5O/c1-34(14-11-19-4-10-26(32-33-31)25(29)16-19)13-2-12-27(22-5-7-23(28)8-6-22)24-9-3-20(17-30)15-21(24)18-35-27/h3-10,15-16H,2,11-14,18H2,1H3/t27-/m0/s1/i29-2
• InChIKey: ARGHRTOHHSCKDO-FYPJILMUSA-N
• XLogP: 6.97
• TPSA: 85.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.43
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?

The IUPAC name of (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 122180526) is (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

What is the SMILES notation for (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?

The canonical SMILES for (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccc(N=[N+]=[N-])c([125I])c1.

What is the InChIKey of (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?

The InChIKey is ARGHRTOHHSCKDO-FYPJILMUSA-N. The full InChI is InChI=1S/C27H25FIN5O/c1-34(14-11-19-4-10-26(32-33-31)25(29)16-19)13-2-12-27(22-5-7-23(28)8-6-22)24-9-3-20(17-30)15-21(24)18-35-27/h3-10,15-16H,2,11-14,18H2,1H3/t27-/m0/s1/i29-2.

What are the key properties of (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?

(1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 579.43 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 122180526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).