3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione

C17H14FIN2O4 — CID 118200112

IUPAC3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione
SMILESCC1=C(O)c2c(n(C)c(=O)n(-c3ccc(I)cc3F)c2=O)C(C)C1=O
InChIInChI=1S/C17H14FIN2O4/c1-7-13-12(15(23)8(2)14(7)22)16(24)21(17(25)20(13)3)11-5-4-9(19)6-10(11)18/h4-7,23H,1-3H3
InChIKeyWQAUQJHJDGIQQL-UHFFFAOYSA-N
MW456.21 g/mol
LogP2.26
Rot. Bonds1

About 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione

3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione (PubChem CID 118200112) has the molecular formula C17H14FIN2O4 and a molecular weight of 456.21 g/mol. Its IUPAC name is 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione.

Molecular Properties

Compound Name3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione
PubChem CID118200112
Molecular FormulaC17H14FIN2O4
Molecular Weight456.21 g/mol
Exact Mass456.00
IUPAC Name3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione
SMILESCC1=C(O)c2c(n(C)c(=O)n(-c3ccc(I)cc3F)c2=O)C(C)C1=O
InChIInChI=1S/C17H14FIN2O4/c1-7-13-12(15(23)8(2)14(7)22)16(24)21(17(25)20(13)3)11-5-4-9(19)6-10(11)18/h4-7,23H,1-3H3
InChIKeyWQAUQJHJDGIQQL-UHFFFAOYSA-N
XLogP2.26
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione?
The IUPAC name of 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione (CID 118200112) is 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione.
What is the SMILES notation for 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione?
The canonical SMILES for 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione is CC1=C(O)c2c(n(C)c(=O)n(-c3ccc(I)cc3F)c2=O)C(C)C1=O.
What is the InChIKey of 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione?
The InChIKey is WQAUQJHJDGIQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FIN2O4/c1-7-13-12(15(23)8(2)14(7)22)16(24)21(17(25)20(13)3)11-5-4-9(19)6-10(11)18/h4-7,23H,1-3H3.
What are the key properties of 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione?
3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione has a molecular weight of 456.21 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-iodophenyl)-5-hydroxy-1,6,8-trimethyl-8H-quinazoline-2,4,7-trione is sourced from PubChem (CID 118200112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).