[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C21H19N3O5 — CID 7675154

IUPAC[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H19N3O5/c1-12(19(26)14-8-10-15(11-9-14)22-13(2)25)29-21(28)18-16-6-4-5-7-17(16)20(27)24(3)23-18/h4-12H,1-3H3,(H,22,25)/t12-/m0/s1
InChIKeyAQXUEEQYGXLWIG-LBPRGKRZSA-N
MW393.40 g/mol
LogP2.32
Rot. Bonds5

About [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7675154) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7675154
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H19N3O5/c1-12(19(26)14-8-10-15(11-9-14)22-13(2)25)29-21(28)18-16-6-4-5-7-17(16)20(27)24(3)23-18/h4-12H,1-3H3,(H,22,25)/t12-/m0/s1
InChIKeyAQXUEEQYGXLWIG-LBPRGKRZSA-N
XLogP2.32
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-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

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486684
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2638807
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 8945814
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 25407497
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675303
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966055
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7674950
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4006231

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 7675154) is [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is AQXUEEQYGXLWIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-12(19(26)14-8-10-15(11-9-14)22-13(2)25)29-21(28)18-16-6-4-5-7-17(16)20(27)24(3)23-18/h4-12H,1-3H3,(H,22,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7675154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).