2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid

C21H13FN2O6 — CID 175873957

IUPAC2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4ccccc4)c(F)c3)cnc2c1=O
InChIInChI=1S/C21H13FN2O6/c22-15-8-12(6-7-16(15)29-14-4-2-1-3-5-14)13-9-17-19(23-10-13)20(27)24(11-18(25)26)21(28)30-17/h1-10H,11H2,(H,25,26)
InChIKeyIAZDNQXLAAMSAH-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.03
Rot. Bonds5

About 2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid

2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid (PubChem CID 175873957) has the molecular formula C21H13FN2O6 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
PubChem CID175873957
Molecular FormulaC21H13FN2O6
Molecular Weight408.34 g/mol
Exact Mass408.08
IUPAC Name2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4ccccc4)c(F)c3)cnc2c1=O
InChIInChI=1S/C21H13FN2O6/c22-15-8-12(6-7-16(15)29-14-4-2-1-3-5-14)13-9-17-19(23-10-13)20(27)24(11-18(25)26)21(28)30-17/h1-10H,11H2,(H,25,26)
InChIKeyIAZDNQXLAAMSAH-UHFFFAOYSA-N
XLogP3.03
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The IUPAC name of 2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid (CID 175873957) is 2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The canonical SMILES for 2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2cc(-c3ccc(Oc4ccccc4)c(F)c3)cnc2c1=O.
What is the InChIKey of 2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
The InChIKey is IAZDNQXLAAMSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O6/c22-15-8-12(6-7-16(15)29-14-4-2-1-3-5-14)13-9-17-19(23-10-13)20(27)24(11-18(25)26)21(28)30-17/h1-10H,11H2,(H,25,26).
What are the key properties of 2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid?
2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid has a molecular weight of 408.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-fluoro-4-phenoxyphenyl)-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl]acetic acid is sourced from PubChem (CID 175873957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).