[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C21H19F3N4O6 — CID 24579234

IUPAC[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H19F3N4O6/c1-11(34-17(30)7-4-12-9-26(2)20(33)27(3)19(12)32)18(31)28-10-16(29)25-14-8-13(21(22,23)24)5-6-15(14)28/h4-9,11H,10H2,1-3H3,(H,25,29)/b7-4+
InChIKeyHDKGASQJUKUAIT-QPJJXVBHSA-N
MW480.40 g/mol
LogP1.03
Rot. Bonds4

About [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 24579234) has the molecular formula C21H19F3N4O6 and a molecular weight of 480.40 g/mol. Its IUPAC name is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID24579234
Molecular FormulaC21H19F3N4O6
Molecular Weight480.40 g/mol
Exact Mass480.13
IUPAC Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H19F3N4O6/c1-11(34-17(30)7-4-12-9-26(2)20(33)27(3)19(12)32)18(31)28-10-16(29)25-14-8-13(21(22,23)24)5-6-15(14)28/h4-9,11H,10H2,1-3H3,(H,25,29)/b7-4+
InChIKeyHDKGASQJUKUAIT-QPJJXVBHSA-N
XLogP1.03
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 24579234) is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is CC(OC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is HDKGASQJUKUAIT-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H19F3N4O6/c1-11(34-17(30)7-4-12-9-26(2)20(33)27(3)19(12)32)18(31)28-10-16(29)25-14-8-13(21(22,23)24)5-6-15(14)28/h4-9,11H,10H2,1-3H3,(H,25,29)/b7-4+.
What are the key properties of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 480.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 24579234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).