2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid

C18H14FN3O4 — CID 15713962

IUPAC2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=O)Nc2cccc(F)c2)c(=O)c2ccccc12
InChIInChI=1S/C18H14FN3O4/c19-11-4-3-5-12(8-11)20-16(23)10-22-18(26)14-7-2-1-6-13(14)15(21-22)9-17(24)25/h1-8H,9-10H2,(H,20,23)(H,24,25)
InChIKeyWMVHISXYFUAGPI-UHFFFAOYSA-N
MW355.33 g/mol
LogP1.80
Rot. Bonds5

About 2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 15713962) has the molecular formula C18H14FN3O4 and a molecular weight of 355.33 g/mol. Its IUPAC name is 2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID15713962
Molecular FormulaC18H14FN3O4
Molecular Weight355.33 g/mol
Exact Mass355.10
IUPAC Name2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=O)Nc2cccc(F)c2)c(=O)c2ccccc12
InChIInChI=1S/C18H14FN3O4/c19-11-4-3-5-12(8-11)20-16(23)10-22-18(26)14-7-2-1-6-13(14)15(21-22)9-17(24)25/h1-8H,9-10H2,(H,20,23)(H,24,25)
InChIKeyWMVHISXYFUAGPI-UHFFFAOYSA-N
XLogP1.80
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid (CID 15713962) is 2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(CC(=O)Nc2cccc(F)c2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is WMVHISXYFUAGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4/c19-11-4-3-5-12(8-11)20-16(23)10-22-18(26)14-7-2-1-6-13(14)15(21-22)9-17(24)25/h1-8H,9-10H2,(H,20,23)(H,24,25).
What are the key properties of 2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 355.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 15713962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).