3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

C18H11FN2O4 — CID 20917459

IUPAC3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESO=C1COc2cc(-c3c(Nc4cccc(F)c4)c(=O)c3=O)ccc2N1
InChIInChI=1S/C18H11FN2O4/c19-10-2-1-3-11(7-10)20-16-15(17(23)18(16)24)9-4-5-12-13(6-9)25-8-14(22)21-12/h1-7,20H,8H2,(H,21,22)
InChIKeyFIEDKJOKIBGAGV-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.16
Rot. Bonds3

About 3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (PubChem CID 20917459) has the molecular formula C18H11FN2O4 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
PubChem CID20917459
Molecular FormulaC18H11FN2O4
Molecular Weight338.29 g/mol
Exact Mass338.07
IUPAC Name3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESO=C1COc2cc(-c3c(Nc4cccc(F)c4)c(=O)c3=O)ccc2N1
InChIInChI=1S/C18H11FN2O4/c19-10-2-1-3-11(7-10)20-16-15(17(23)18(16)24)9-4-5-12-13(6-9)25-8-14(22)21-12/h1-7,20H,8H2,(H,21,22)
InChIKeyFIEDKJOKIBGAGV-UHFFFAOYSA-N
XLogP2.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (CID 20917459) is 3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is O=C1COc2cc(-c3c(Nc4cccc(F)c4)c(=O)c3=O)ccc2N1.
What is the InChIKey of 3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is FIEDKJOKIBGAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O4/c19-10-2-1-3-11(7-10)20-16-15(17(23)18(16)24)9-4-5-12-13(6-9)25-8-14(22)21-12/h1-7,20H,8H2,(H,21,22).
What are the key properties of 3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 338.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).