[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C21H20N4O5 — CID 55481547

IUPAC[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C21H20N4O5/c1-13(19(27)23-21(29)22-14-8-4-3-5-9-14)30-18(26)12-17-15-10-6-7-11-16(15)20(28)25(2)24-17/h3-11,13H,12H2,1-2H3,(H2,22,23,27,29)
InChIKeyNLDZXSFSOJNCIK-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.76
Rot. Bonds5

About [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 55481547) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID55481547
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C21H20N4O5/c1-13(19(27)23-21(29)22-14-8-4-3-5-9-14)30-18(26)12-17-15-10-6-7-11-16(15)20(28)25(2)24-17/h3-11,13H,12H2,1-2H3,(H2,22,23,27,29)
InChIKeyNLDZXSFSOJNCIK-UHFFFAOYSA-N
XLogP1.76
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958909
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 43030034
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375735
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958934
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 45353491
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375576
2-methyl-N-[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]propanamide
CID 30754178
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958946
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368942
N-(4-ethoxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 7578327
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46669353
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8945152

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 55481547) is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is CC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)NC(=O)Nc1ccccc1.
What is the InChIKey of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is NLDZXSFSOJNCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-13(19(27)23-21(29)22-14-8-4-3-5-9-14)30-18(26)12-17-15-10-6-7-11-16(15)20(28)25(2)24-17/h3-11,13H,12H2,1-2H3,(H2,22,23,27,29).
What are the key properties of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 408.41 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 55481547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).