2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione

C17H12N2O4 — CID 13375158

IUPAC2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione
SMILESO=C1Nc2ccccc2OCC1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N2O4/c20-15-13(9-23-14-8-4-3-7-12(14)18-15)19-16(21)10-5-1-2-6-11(10)17(19)22/h1-8,13H,9H2,(H,18,20)
InChIKeyXFLQRAPTPYTJMM-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.68
Rot. Bonds1

About 2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione

2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione (PubChem CID 13375158) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione
PubChem CID13375158
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione
SMILESO=C1Nc2ccccc2OCC1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N2O4/c20-15-13(9-23-14-8-4-3-7-12(14)18-15)19-16(21)10-5-1-2-6-11(10)17(19)22/h1-8,13H,9H2,(H,18,20)
InChIKeyXFLQRAPTPYTJMM-UHFFFAOYSA-N
XLogP1.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione (CID 13375158) is 2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione is O=C1Nc2ccccc2OCC1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione?
The InChIKey is XFLQRAPTPYTJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-15-13(9-23-14-8-4-3-7-12(14)18-15)19-16(21)10-5-1-2-6-11(10)17(19)22/h1-8,13H,9H2,(H,18,20).
What are the key properties of 2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione?
2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione has a molecular weight of 308.29 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 13375158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).