2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide

C20H17N3O5 — CID 110404508

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide
SMILESCN1C(=O)C(CNC(=O)CN2C(=O)c3ccccc3C2=O)Oc2ccccc21
InChIInChI=1S/C20H17N3O5/c1-22-14-8-4-5-9-15(14)28-16(20(22)27)10-21-17(24)11-23-18(25)12-6-2-3-7-13(12)19(23)26/h2-9,16H,10-11H2,1H3,(H,21,24)
InChIKeyZPANSUVVXKZKHS-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.82
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide (PubChem CID 110404508) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide
PubChem CID110404508
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide
SMILESCN1C(=O)C(CNC(=O)CN2C(=O)c3ccccc3C2=O)Oc2ccccc21
InChIInChI=1S/C20H17N3O5/c1-22-14-8-4-5-9-15(14)28-16(20(22)27)10-21-17(24)11-23-18(25)12-6-2-3-7-13(12)19(23)26/h2-9,16H,10-11H2,1H3,(H,21,24)
InChIKeyZPANSUVVXKZKHS-UHFFFAOYSA-N
XLogP0.82
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]-2-phenylacetamide
CID 110404497
2-(4-fluorophenyl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide
CID 110404498
N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]-2,2-diphenylacetamide
CID 110404491
4-fluoro-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzamide
CID 110404478
1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea
CID 110404511
2-chloro-6-fluoro-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzamide
CID 110404522
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-phenoxypropanamide
CID 110404823
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
CID 92853475
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 3674095
2-(1,3-dioxoisoindol-2-yl)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502774
2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 2787083

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide (CID 110404508) is 2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide is CN1C(=O)C(CNC(=O)CN2C(=O)c3ccccc3C2=O)Oc2ccccc21.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide?
The InChIKey is ZPANSUVVXKZKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-22-14-8-4-5-9-15(14)28-16(20(22)27)10-21-17(24)11-23-18(25)12-6-2-3-7-13(12)19(23)26/h2-9,16H,10-11H2,1H3,(H,21,24).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide has a molecular weight of 379.37 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide is sourced from PubChem (CID 110404508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).