[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C20H18N4O5 — CID 8945814

IUPAC[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESC[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C20H18N4O5/c1-12(17(25)21-22-18(26)13-8-4-3-5-9-13)29-20(28)16-14-10-6-7-11-15(14)19(27)24(2)23-16/h3-12H,1-2H3,(H,21,25)(H,22,26)/t12-/m1/s1
InChIKeyDLTFXKPIFMIJCC-GFCCVEGCSA-N
MW394.39 g/mol
LogP0.94
Rot. Bonds4

About [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 8945814) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID8945814
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESC[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C20H18N4O5/c1-12(17(25)21-22-18(26)13-8-4-3-5-9-13)29-20(28)16-14-10-6-7-11-15(14)19(27)24(2)23-16/h3-12H,1-2H3,(H,21,25)(H,22,26)/t12-/m1/s1
InChIKeyDLTFXKPIFMIJCC-GFCCVEGCSA-N
XLogP0.94
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2638807
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675303
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675154
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7674950
N-[(2R)-3-methyl-1-[2-(3-methyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 51552973
3-methyl-N'-(2-naphthalen-2-yloxypropanoyl)-4-oxophthalazine-1-carbohydrazide
CID 4805664
3-methyl-N'-[(2S)-2-naphthalen-2-yloxypropanoyl]-4-oxophthalazine-1-carbohydrazide
CID 7927312
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352355

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 8945814) is [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is C[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is DLTFXKPIFMIJCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-12(17(25)21-22-18(26)13-8-4-3-5-9-13)29-20(28)16-14-10-6-7-11-15(14)19(27)24(2)23-16/h3-12H,1-2H3,(H,21,25)(H,22,26)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 394.39 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8945814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).