4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one

C56H89F2IN6O8Sn — CID 161030511

IUPAC4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2nc(C(=O)CCCN(CC)CCOCCOCCOCCF)cnc2c1.CCN(CCCC(=O)c1cnc2cc([131I])ccc2n1)CCOCCOCCOCCF
InChIInChI=1S/C22H31FIN3O4.C22H31FN3O4.3C4H9.Sn/c1-2-27(9-11-30-13-15-31-14-12-29-10-7-23)8-3-4-22(28)21-17-25-20-16-18(24)5-6-19(20)26-21;1-2-26(11-13-29-15-17-30-16-14-28-12-9-23)10-5-8-22(27)21-18-24-19-6-3-4-7-20(19)25-21;3*1-3-4-2;/h5-6,16-17H,2-4,7-15H2,1H3;4,6-7,18H,2,5,8-17H2,1H3;3*1,3-4H2,2H3;/i24+4;;;;;
InChIKeyTZOAIGOVTPMLJG-KWCKTBIUSA-N
MW1261.98 g/mol
LogP10.53
Rot. Bonds44

About 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one

4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one (PubChem CID 161030511) has the molecular formula C56H89F2IN6O8Sn and a molecular weight of 1261.98 g/mol. Its IUPAC name is 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one.

Molecular Properties

Compound Name4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one
PubChem CID161030511
Molecular FormulaC56H89F2IN6O8Sn
Molecular Weight1261.98 g/mol
Exact Mass1262.48
IUPAC Name4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2nc(C(=O)CCCN(CC)CCOCCOCCOCCF)cnc2c1.CCN(CCCC(=O)c1cnc2cc([131I])ccc2n1)CCOCCOCCOCCF
InChIInChI=1S/C22H31FIN3O4.C22H31FN3O4.3C4H9.Sn/c1-2-27(9-11-30-13-15-31-14-12-29-10-7-23)8-3-4-22(28)21-17-25-20-16-18(24)5-6-19(20)26-21;1-2-26(11-13-29-15-17-30-16-14-28-12-9-23)10-5-8-22(27)21-18-24-19-6-3-4-7-20(19)25-21;3*1-3-4-2;/h5-6,16-17H,2-4,7-15H2,1H3;4,6-7,18H,2,5,8-17H2,1H3;3*1,3-4H2,2H3;/i24+4;;;;;
InChIKeyTZOAIGOVTPMLJG-KWCKTBIUSA-N
XLogP10.53
TPSA147.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds44
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.98
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one?
The IUPAC name of 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one (CID 161030511) is 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one.
What is the SMILES notation for 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one?
The canonical SMILES for 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one is CCCC[Sn](CCCC)(CCCC)c1ccc2nc(C(=O)CCCN(CC)CCOCCOCCOCCF)cnc2c1.CCN(CCCC(=O)c1cnc2cc([131I])ccc2n1)CCOCCOCCOCCF.
What is the InChIKey of 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one?
The InChIKey is TZOAIGOVTPMLJG-KWCKTBIUSA-N. The full InChI is InChI=1S/C22H31FIN3O4.C22H31FN3O4.3C4H9.Sn/c1-2-27(9-11-30-13-15-31-14-12-29-10-7-23)8-3-4-22(28)21-17-25-20-16-18(24)5-6-19(20)26-21;1-2-26(11-13-29-15-17-30-16-14-28-12-9-23)10-5-8-22(27)21-18-24-19-6-3-4-7-20(19)25-21;3*1-3-4-2;/h5-6,16-17H,2-4,7-15H2,1H3;4,6-7,18H,2,5,8-17H2,1H3;3*1,3-4H2,2H3;/i24+4;;;;;.
What are the key properties of 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one?
4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one has a molecular weight of 1261.98 g/mol, XLogP of 10.53, 44 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-(131I)iodoquinoxalin-2-yl)butan-1-one;4-[ethyl-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]amino]-1-(6-tributylstannylquinoxalin-2-yl)butan-1-one is sourced from PubChem (CID 161030511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).