1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea

C24H20F2N4O — CID 170297200

IUPAC1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C24H20F2N4O/c1-2-27-24(31)28-14-15-3-12-20-21(13-15)30-23(17-6-10-19(26)11-7-17)22(29-20)16-4-8-18(25)9-5-16/h3-13H,2,14H2,1H3,(H2,27,28,31)
InChIKeyMLSMAMOJEDDDRK-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.06
Rot. Bonds5

About 1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea

1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea (PubChem CID 170297200) has the molecular formula C24H20F2N4O and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea
PubChem CID170297200
Molecular FormulaC24H20F2N4O
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C24H20F2N4O/c1-2-27-24(31)28-14-15-3-12-20-21(13-15)30-23(17-6-10-19(26)11-7-17)22(29-20)16-4-8-18(25)9-5-16/h3-13H,2,14H2,1H3,(H2,27,28,31)
InChIKeyMLSMAMOJEDDDRK-UHFFFAOYSA-N
XLogP5.06
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea (CID 170297200) is 1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea is CCNC(=O)NCc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea?
The InChIKey is MLSMAMOJEDDDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O/c1-2-27-24(31)28-14-15-3-12-20-21(13-15)30-23(17-6-10-19(26)11-7-17)22(29-20)16-4-8-18(25)9-5-16/h3-13H,2,14H2,1H3,(H2,27,28,31).
What are the key properties of 1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea?
1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea has a molecular weight of 418.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea is sourced from PubChem (CID 170297200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).