[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H16N2O7 — CID 8926827

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H16N2O7/c1-11(23-19(26)13-4-2-3-5-14(13)20(23)27)21(28)30-9-16(24)12-6-7-17-15(8-12)22-18(25)10-29-17/h2-8,11H,9-10H2,1H3,(H,22,25)/t11-/m0/s1
InChIKeyZSWFYWLNYLQGSF-NSHDSACASA-N
MW408.37 g/mol
LogP1.43
Rot. Bonds5

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926827) has the molecular formula C21H16N2O7 and a molecular weight of 408.37 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926827
Molecular FormulaC21H16N2O7
Molecular Weight408.37 g/mol
Exact Mass408.10
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H16N2O7/c1-11(23-19(26)13-4-2-3-5-14(13)20(23)27)21(28)30-9-16(24)12-6-7-17-15(8-12)22-18(25)10-29-17/h2-8,11H,9-10H2,1H3,(H,22,25)/t11-/m0/s1
InChIKeyZSWFYWLNYLQGSF-NSHDSACASA-N
XLogP1.43
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-phenyl-2-phenylsulfanylacetate
CID 23734558
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 23934910
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23827826
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
2-[2-methyl-1-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]oxypropan-2-yl]isoindole-1,3-dione
CID 84572072
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 4611682
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate
CID 8745363
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-ethylindole-3-carboxylate
CID 24523001

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926827) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is ZSWFYWLNYLQGSF-NSHDSACASA-N. The full InChI is InChI=1S/C21H16N2O7/c1-11(23-19(26)13-4-2-3-5-14(13)20(23)27)21(28)30-9-16(24)12-6-7-17-15(8-12)22-18(25)10-29-17/h2-8,11H,9-10H2,1H3,(H,22,25)/t11-/m0/s1.
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 408.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).