N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide

C17H20FIN4O — CID 72712878

IUPACN-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
SMILESCCN(C/C=C/C[18F])CCNC(=O)c1cnc2cc(I)ccc2n1
InChIInChI=1S/C17H20FIN4O/c1-2-23(9-4-3-7-18)10-8-20-17(24)16-12-21-15-11-13(19)5-6-14(15)22-16/h3-6,11-12H,2,7-10H2,1H3,(H,20,24)/b4-3+/i18-1
InChIKeyGHASTSFKWBGDKA-OBKRMRTNSA-N
MW441.28 g/mol
LogP2.81
Rot. Bonds8

About N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide

N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (PubChem CID 72712878) has the molecular formula C17H20FIN4O and a molecular weight of 441.28 g/mol. Its IUPAC name is N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
PubChem CID72712878
Molecular FormulaC17H20FIN4O
Molecular Weight441.28 g/mol
Exact Mass441.07
IUPAC NameN-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
SMILESCCN(C/C=C/C[18F])CCNC(=O)c1cnc2cc(I)ccc2n1
InChIInChI=1S/C17H20FIN4O/c1-2-23(9-4-3-7-18)10-8-20-17(24)16-12-21-15-11-13(19)5-6-14(15)22-16/h3-6,11-12H,2,7-10H2,1H3,(H,20,24)/b4-3+/i18-1
InChIKeyGHASTSFKWBGDKA-OBKRMRTNSA-N
XLogP2.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[ethyl-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
CID 72712880
N-[2-(dipropylamino)ethyl]-6-iodoquinoxaline-2-carboxamide;dihydrochloride
CID 158767738
N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide;dihydrochloride
CID 52952259
N-[2-[ethyl(2-fluoroethyl)amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;hydrochloride
CID 73350413
N-[2-(diethylamino)ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride
CID 90664604
N-[2-[ethyl(propyl)amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide
CID 158106861
N-[2-(dipropylamino)ethyl]-6-iodoquinoline-2-carboxamide
CID 59228679
N-[2-(dipropylamino)ethyl]-6-iodoquinoline-2-carboxamide;dihydrochloride
CID 157235603
4-chloro-N-[2-(diethylamino)ethyl]-6-iodoquinoline-3-carboxamide
CID 66942500
N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride
CID 52950976
6-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
CID 122448998
[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl] 3-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]propanoate
CID 102527654

Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The IUPAC name of N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (CID 72712878) is N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.
What is the SMILES notation for N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The canonical SMILES for N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is CCN(C/C=C/C[18F])CCNC(=O)c1cnc2cc(I)ccc2n1.
What is the InChIKey of N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The InChIKey is GHASTSFKWBGDKA-OBKRMRTNSA-N. The full InChI is InChI=1S/C17H20FIN4O/c1-2-23(9-4-3-7-18)10-8-20-17(24)16-12-21-15-11-13(19)5-6-14(15)22-16/h3-6,11-12H,2,7-10H2,1H3,(H,20,24)/b4-3+/i18-1.
What are the key properties of N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide has a molecular weight of 441.28 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is sourced from PubChem (CID 72712878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).