3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C17H11F2N3O4 — CID 2470512

IUPAC3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H11F2N3O4/c18-11-6-3-7-12(19)15(11)20-13(23)8-22-16(24)10-5-2-1-4-9(10)14(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26)
InChIKeyUJDAZCLXWLCZBP-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.01
Rot. Bonds4

About 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2470512) has the molecular formula C17H11F2N3O4 and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2470512
Molecular FormulaC17H11F2N3O4
Molecular Weight359.29 g/mol
Exact Mass359.07
IUPAC Name3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H11F2N3O4/c18-11-6-3-7-12(19)15(11)20-13(23)8-22-16(24)10-5-2-1-4-9(10)14(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26)
InChIKeyUJDAZCLXWLCZBP-UHFFFAOYSA-N
XLogP2.01
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2549677
3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611031
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611098
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 43565121
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid
CID 2387556

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2470512) is 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1c(F)cccc1F.
What is the InChIKey of 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is UJDAZCLXWLCZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O4/c18-11-6-3-7-12(19)15(11)20-13(23)8-22-16(24)10-5-2-1-4-9(10)14(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26).
What are the key properties of 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 359.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2470512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).