3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium

C15H12F4IrN4O4 — CID 157165766

IUPAC3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium
SMILESCON1C(=O)CNc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.[Ir]
InChIInChI=1S/C15H12F4N4O4.Ir/c1-21-11(15(17,18)19)5-12(24)22(14(21)26)9-4-10-8(3-7(9)16)20-6-13(25)23(10)27-2;/h3-5,20H,6H2,1-2H3;
InChIKeyAMWSFRULMCQKGI-UHFFFAOYSA-N
MW580.49 g/mol
LogP1.01
Rot. Bonds2

About 3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium

3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium (PubChem CID 157165766) has the molecular formula C15H12F4IrN4O4 and a molecular weight of 580.49 g/mol. Its IUPAC name is 3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium.

Molecular Properties

Compound Name3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium
PubChem CID157165766
Molecular FormulaC15H12F4IrN4O4
Molecular Weight580.49 g/mol
Exact Mass581.04
IUPAC Name3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium
SMILESCON1C(=O)CNc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.[Ir]
InChIInChI=1S/C15H12F4N4O4.Ir/c1-21-11(15(17,18)19)5-12(24)22(14(21)26)9-4-10-8(3-7(9)16)20-6-13(25)23(10)27-2;/h3-5,20H,6H2,1-2H3;
InChIKeyAMWSFRULMCQKGI-UHFFFAOYSA-N
XLogP1.01
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium?
The IUPAC name of 3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium (CID 157165766) is 3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium.
What is the SMILES notation for 3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium?
The canonical SMILES for 3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium is CON1C(=O)CNc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.[Ir].
What is the InChIKey of 3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium?
The InChIKey is AMWSFRULMCQKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O4.Ir/c1-21-11(15(17,18)19)5-12(24)22(14(21)26)9-4-10-8(3-7(9)16)20-6-13(25)23(10)27-2;/h3-5,20H,6H2,1-2H3;.
What are the key properties of 3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium?
3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium has a molecular weight of 580.49 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;iridium is sourced from PubChem (CID 157165766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).