N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide

C21H30FIN4O4 — CID 72712880

About N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide

N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (PubChem CID 72712880) has the molecular formula C21H30FIN4O4 and a molecular weight of 547.40 g/mol. Its IUPAC name is N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
• PubChem CID: 72712880
• Molecular Formula: C21H30FIN4O4
• Molecular Weight: 547.40 g/mol
• Exact Mass: 547.13
• IUPAC Name: N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
• SMILES: CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOCCOCCOCC[18F]
• InChI: InChI=1S/C21H30FIN4O4/c1-2-27(8-10-30-12-14-31-13-11-29-9-5-22)7-6-24-21(28)20-16-25-19-15-17(23)3-4-18(19)26-20/h3-4,15-16H,2,5-14H2,1H3,(H,24,28)/i22-1
• InChIKey: UTCCSNWUOVPLPB-KVTPGWOSSA-N
• XLogP: 2.31
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?

The IUPAC name of N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (CID 72712880) is N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.

What is the SMILES notation for N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?

The canonical SMILES for N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOCCOCCOCC[18F].

What is the InChIKey of N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?

The InChIKey is UTCCSNWUOVPLPB-KVTPGWOSSA-N. The full InChI is InChI=1S/C21H30FIN4O4/c1-2-27(8-10-30-12-14-31-13-11-29-9-5-22)7-6-24-21(28)20-16-25-19-15-17(23)3-4-18(19)26-20/h3-4,15-16H,2,5-14H2,1H3,(H,24,28)/i22-1.

What are the key properties of N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?

N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide has a molecular weight of 547.40 g/mol, XLogP of 2.31, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is sourced from PubChem (CID 72712880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).