N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide

C20H21FIN5O2 — CID 52952689

About N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide

N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (PubChem CID 52952689) has the molecular formula C20H21FIN5O2 and a molecular weight of 508.33 g/mol. Its IUPAC name is N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
• PubChem CID: 52952689
• Molecular Formula: C20H21FIN5O2
• Molecular Weight: 508.33 g/mol
• Exact Mass: 508.07
• IUPAC Name: N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
• SMILES: CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOc1cccnc1[18F]
• InChI: InChI=1S/C20H21FIN5O2/c1-2-27(10-11-29-18-4-3-7-23-19(18)21)9-8-24-20(28)17-13-25-16-12-14(22)5-6-15(16)26-17/h3-7,12-13H,2,8-11H2,1H3,(H,24,28)/i21-1
• InChIKey: PTYPBPHCQIFNQP-GJQNQZCXSA-N
• XLogP: 2.90
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.33
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?

The IUPAC name of N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (CID 52952689) is N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.

What is the SMILES notation for N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?

The canonical SMILES for N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOc1cccnc1[18F].

What is the InChIKey of N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?

The InChIKey is PTYPBPHCQIFNQP-GJQNQZCXSA-N. The full InChI is InChI=1S/C20H21FIN5O2/c1-2-27(10-11-29-18-4-3-7-23-19(18)21)9-8-24-20(28)17-13-25-16-12-14(22)5-6-15(16)26-17/h3-7,12-13H,2,8-11H2,1H3,(H,24,28)/i21-1.

What are the key properties of N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?

N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide has a molecular weight of 508.33 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[ethyl-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is sourced from PubChem (CID 52952689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).