N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide

C20H21FIN5O — CID 52951107

IUPACN-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide
SMILESCCN(CC)Cc1ccnc(F)c1CNC(=O)c1cnc2cc([125I])ccc2n1
InChIInChI=1S/C20H21FIN5O/c1-3-27(4-2)12-13-7-8-23-19(21)15(13)10-25-20(28)18-11-24-17-9-14(22)5-6-16(17)26-18/h5-9,11H,3-4,10,12H2,1-2H3,(H,25,28)/i22-2
InChIKeyVEXUIEPYCAQLMB-ONBQKKEBSA-N
MW491.32 g/mol
LogP3.54
Rot. Bonds7

About N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide

N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide (PubChem CID 52951107) has the molecular formula C20H21FIN5O and a molecular weight of 491.32 g/mol. Its IUPAC name is N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide
PubChem CID52951107
Molecular FormulaC20H21FIN5O
Molecular Weight491.32 g/mol
Exact Mass491.08
IUPAC NameN-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide
SMILESCCN(CC)Cc1ccnc(F)c1CNC(=O)c1cnc2cc([125I])ccc2n1
InChIInChI=1S/C20H21FIN5O/c1-3-27(4-2)12-13-7-8-23-19(21)15(13)10-25-20(28)18-11-24-17-9-14(22)5-6-16(17)26-18/h5-9,11H,3-4,10,12H2,1-2H3,(H,25,28)/i22-2
InChIKeyVEXUIEPYCAQLMB-ONBQKKEBSA-N
XLogP3.54
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride
CID 52951106
N-[2-[ethyl(propyl)amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide
CID 158106861
N-[2-[ethyl(2-fluoroethyl)amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;hydrochloride
CID 73350413
N-[2-[ethyl-[2-[(6-fluoro-2-pyridinyl)amino]ethyl]amino]ethyl]-6-(125I)iodoquinoxaline-2-carboxamide;dihydrochloride
CID 52950976
N-[2-(diethylamino)ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride
CID 90664604
N-[2-[ethyl-[(E)-4-(18F)fluorobut-2-enyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
CID 72712878
N-[2-(diethylamino)ethyl]-6-(125I)iodoquinoline-2-carboxamide;dihydrochloride
CID 24879197
N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide;dihydrochloride
CID 52952259
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-methylphenyl)methyl]quinoxaline-2-carboxamide
CID 17418457
N-[[3-[(quinoxaline-2-carbonylamino)methyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 112799416

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide?
The IUPAC name of N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide (CID 52951107) is N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide.
What is the SMILES notation for N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide?
The canonical SMILES for N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide is CCN(CC)Cc1ccnc(F)c1CNC(=O)c1cnc2cc([125I])ccc2n1.
What is the InChIKey of N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide?
The InChIKey is VEXUIEPYCAQLMB-ONBQKKEBSA-N. The full InChI is InChI=1S/C20H21FIN5O/c1-3-27(4-2)12-13-7-8-23-19(21)15(13)10-25-20(28)18-11-24-17-9-14(22)5-6-16(17)26-18/h5-9,11H,3-4,10,12H2,1-2H3,(H,25,28)/i22-2.
What are the key properties of N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide?
N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide has a molecular weight of 491.32 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylaminomethyl)-2-fluoro-3-pyridinyl]methyl]-6-(125I)iodoquinoxaline-2-carboxamide is sourced from PubChem (CID 52951107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).