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

C20H17N3O5 — CID 43063607

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
SMILESCC(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H17N3O5/c1-11(12-6-7-16-15(8-12)22-18(25)10-28-16)21-17(24)9-23-19(26)13-4-2-3-5-14(13)20(23)27/h2-8,11H,9-10H2,1H3,(H,21,24)(H,22,25)
InChIKeyCDSLNLUMPNMUDG-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.49
Rot. Bonds4

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

2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide (PubChem CID 43063607) 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-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
PubChem CID43063607
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
SMILESCC(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H17N3O5/c1-11(12-6-7-16-15(8-12)22-18(25)10-28-16)21-17(24)9-23-19(26)13-4-2-3-5-14(13)20(23)27/h2-8,11H,9-10H2,1H3,(H,21,24)(H,22,25)
InChIKeyCDSLNLUMPNMUDG-UHFFFAOYSA-N
XLogP1.49
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978
3-(methanesulfonamido)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 71896961
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97088714
4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
CID 125150963
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 55670018
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide (CID 43063607) is 2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide is CC(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide?
The InChIKey is CDSLNLUMPNMUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-11(12-6-7-16-15(8-12)22-18(25)10-28-16)21-17(24)9-23-19(26)13-4-2-3-5-14(13)20(23)27/h2-8,11H,9-10H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide has a molecular weight of 379.37 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide is sourced from PubChem (CID 43063607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).