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

C20H16N4O4 — CID 7675303

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H16N4O4/c1-12(18(25)22-16-10-6-3-7-13(16)11-21)28-20(27)17-14-8-4-5-9-15(14)19(26)24(2)23-17/h3-10,12H,1-2H3,(H,22,25)/t12-/m0/s1
InChIKeyZMNWSFBRZWQFBA-LBPRGKRZSA-N
MW376.37 g/mol
LogP1.99
Rot. Bonds4

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

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7675303) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7675303
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H16N4O4/c1-12(18(25)22-16-10-6-3-7-13(16)11-21)28-20(27)17-14-8-4-5-9-15(14)19(26)24(2)23-17/h3-10,12H,1-2H3,(H,22,25)/t12-/m0/s1
InChIKeyZMNWSFBRZWQFBA-LBPRGKRZSA-N
XLogP1.99
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352355
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[(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-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7674950
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675154
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4006231
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612539
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995179

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 7675303) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is C[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is ZMNWSFBRZWQFBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-12(18(25)22-16-10-6-3-7-13(16)11-21)28-20(27)17-14-8-4-5-9-15(14)19(26)24(2)23-17/h3-10,12H,1-2H3,(H,22,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7675303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).