4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione

C18H11NO5 — CID 54488328

IUPAC4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione
SMILESO=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)C1=O
InChIInChI=1S/C18H11NO5/c20-15-11-4-2-1-3-10(11)8-24-13-6-5-9(7-12(13)15)14-16(21)18(23)19-17(14)22/h1-7,14H,8H2,(H,19,22,23)
InChIKeyXTYDFOFIQWHQDO-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.12
Rot. Bonds1

About 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione

4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione (PubChem CID 54488328) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione
PubChem CID54488328
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione
SMILESO=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)C1=O
InChIInChI=1S/C18H11NO5/c20-15-11-4-2-1-3-10(11)8-24-13-6-5-9(7-12(13)15)14-16(21)18(23)19-17(14)22/h1-7,14H,8H2,(H,19,22,23)
InChIKeyXTYDFOFIQWHQDO-UHFFFAOYSA-N
XLogP1.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione
CID 163926642
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785
6,11-dihydrobenzo[c][1,5]benzoxazocin-12-one
CID 11775838
2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one
CID 90675019
N-hydroxy-N-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]acetamide
CID 10637730
(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 131714551
2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
CID 70034914
[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate
CID 10806985
2-(trifluoromethyl)-6,12-dihydrobenzo[c][1,6]benzoxazocin-11-one
CID 154202632
6H-benzo[c]chromene;hydrobromide
CID 70547533
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide
CID 19693088

Frequently Asked Questions

What is the IUPAC name of 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione?
The IUPAC name of 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione (CID 54488328) is 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione.
What is the SMILES notation for 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione?
The canonical SMILES for 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione is O=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)C1=O.
What is the InChIKey of 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione?
The InChIKey is XTYDFOFIQWHQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c20-15-11-4-2-1-3-10(11)8-24-13-6-5-9(7-12(13)15)14-16(21)18(23)19-17(14)22/h1-7,14H,8H2,(H,19,22,23).
What are the key properties of 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione?
4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione has a molecular weight of 321.29 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione is sourced from PubChem (CID 54488328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).