N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride

C20H23Cl2FIN5O2 — CID 52950972

IUPACN-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride
SMILESCCN(CCNC(=O)c1cnc2cc([131I])ccc2n1)CCOc1cccnc1F.Cl.Cl
InChIInChI=1S/C20H21FIN5O2.2ClH/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);2*1H/i22+4;;
InChIKeyAAGFBOVKDSGYOQ-GSVLOSOZSA-N
MW586.25 g/mol
LogP3.74
Rot. Bonds9

About N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride

N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride (PubChem CID 52950972) has the molecular formula C20H23Cl2FIN5O2 and a molecular weight of 586.25 g/mol. Its IUPAC name is N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride
PubChem CID52950972
Molecular FormulaC20H23Cl2FIN5O2
Molecular Weight586.25 g/mol
Exact Mass585.03
IUPAC NameN-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride
SMILESCCN(CCNC(=O)c1cnc2cc([131I])ccc2n1)CCOc1cccnc1F.Cl.Cl
InChIInChI=1S/C20H21FIN5O2.2ClH/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);2*1H/i22+4;;
InChIKeyAAGFBOVKDSGYOQ-GSVLOSOZSA-N
XLogP3.74
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride?
The IUPAC name of N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride (CID 52950972) is N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride is CCN(CCNC(=O)c1cnc2cc([131I])ccc2n1)CCOc1cccnc1F.Cl.Cl.
What is the InChIKey of N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride?
The InChIKey is AAGFBOVKDSGYOQ-GSVLOSOZSA-N. The full InChI is InChI=1S/C20H21FIN5O2.2ClH/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);2*1H/i22+4;;.
What are the key properties of N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride?
N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride has a molecular weight of 586.25 g/mol, XLogP of 3.74, 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-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 52950972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).