[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

C22H22FN3O4 — CID 7167876

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c2ccccc2c1=O
InChIInChI=1S/C22H22FN3O4/c1-3-4-11-26-21(28)17-8-6-5-7-16(17)20(25-26)22(29)30-13-19(27)24-15-10-9-14(2)18(23)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,27)
InChIKeyJVSBPRAVJXEGHY-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.44
Rot. Bonds7

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 7167876) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID7167876
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c2ccccc2c1=O
InChIInChI=1S/C22H22FN3O4/c1-3-4-11-26-21(28)17-8-6-5-7-16(17)20(25-26)22(29)30-13-19(27)24-15-10-9-14(2)18(23)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,27)
InChIKeyJVSBPRAVJXEGHY-UHFFFAOYSA-N
XLogP3.44
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate 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

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2423444
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502915
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8951823
[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606
[2-(3-cyanoanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502881
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808406
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (CID 7167876) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c2ccccc2c1=O.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is JVSBPRAVJXEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-3-4-11-26-21(28)17-8-6-5-7-16(17)20(25-26)22(29)30-13-19(27)24-15-10-9-14(2)18(23)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,27).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7167876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).