tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate

C23H23F3N4O3 — CID 58599423

IUPACtert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3cc(F)ccc3n(-c3c(F)cccc3F)c2=O)CC1
InChIInChI=1S/C23H23F3N4O3/c1-23(2,3)33-22(32)29-11-9-28(10-12-29)20-21(31)30(19-15(25)5-4-6-16(19)26)18-8-7-14(24)13-17(18)27-20/h4-8,13H,9-12H2,1-3H3
InChIKeyREIQWPPVHUMZDR-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate (PubChem CID 58599423) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate
PubChem CID58599423
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Nametert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3cc(F)ccc3n(-c3c(F)cccc3F)c2=O)CC1
InChIInChI=1S/C23H23F3N4O3/c1-23(2,3)33-22(32)29-11-9-28(10-12-29)20-21(31)30(19-15(25)5-4-6-16(19)26)18-8-7-14(24)13-17(18)27-20/h4-8,13H,9-12H2,1-3H3
InChIKeyREIQWPPVHUMZDR-UHFFFAOYSA-N
XLogP3.86
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate (CID 58599423) is tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3cc(F)ccc3n(-c3c(F)cccc3F)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate?
The InChIKey is REIQWPPVHUMZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-23(2,3)33-22(32)29-11-9-28(10-12-29)20-21(31)30(19-15(25)5-4-6-16(19)26)18-8-7-14(24)13-17(18)27-20/h4-8,13H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58599423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).