5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

C21H16N2O5 — CID 3896038

IUPAC5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1CC1CCCO1
InChIInChI=1S/C21H16N2O5/c24-19-14-8-7-12(18-22-17-6-2-1-5-15(17)21(26)28-18)10-16(14)20(25)23(19)11-13-4-3-9-27-13/h1-2,5-8,10,13H,3-4,9,11H2
InChIKeyFYFPYAMNHATJAP-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.63
Rot. Bonds3

About 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 3896038) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
PubChem CID3896038
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1CC1CCCO1
InChIInChI=1S/C21H16N2O5/c24-19-14-8-7-12(18-22-17-6-2-1-5-15(17)21(26)28-18)10-16(14)20(25)23(19)11-13-4-3-9-27-13/h1-2,5-8,10,13H,3-4,9,11H2
InChIKeyFYFPYAMNHATJAP-UHFFFAOYSA-N
XLogP2.63
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (CID 3896038) is 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1CC1CCCO1.
What is the InChIKey of 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is FYFPYAMNHATJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-19-14-8-7-12(18-22-17-6-2-1-5-15(17)21(26)28-18)10-16(14)20(25)23(19)11-13-4-3-9-27-13/h1-2,5-8,10,13H,3-4,9,11H2.
What are the key properties of 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 376.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 3896038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).