2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione

C25H14N2O4 — CID 4529084

IUPAC2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1Nc2ccccc2Oc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIInChI=1S/C25H14N2O4/c28-23-18-13-15(11-12-20(18)31-21-10-2-1-9-19(21)26-23)27-24(29)16-7-3-5-14-6-4-8-17(22(14)16)25(27)30/h1-13H,(H,26,28)
InChIKeyNWBZSTHCSGGAFX-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.00
Rot. Bonds1

About 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione

2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 4529084) has the molecular formula C25H14N2O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID4529084
Molecular FormulaC25H14N2O4
Molecular Weight406.40 g/mol
Exact Mass406.10
IUPAC Name2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1Nc2ccccc2Oc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIInChI=1S/C25H14N2O4/c28-23-18-13-15(11-12-20(18)31-21-10-2-1-9-19(21)26-23)27-24(29)16-7-3-5-14-6-4-8-17(22(14)16)25(27)30/h1-13H,(H,26,28)
InChIKeyNWBZSTHCSGGAFX-UHFFFAOYSA-N
XLogP5.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 682010
2-dibenzofuran-3-ylbenzo[de]isoquinoline-1,3-dione
CID 2876619
3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one
CID 57485433
6,13-dinaphthalen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132869360
N-(4-methoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812416
2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione
CID 123241495
N-methyl-6-oxo-N-phenyl-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 42648434
methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate
CID 168547700
2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione
CID 59970412
2-[3-(hydroxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102469897
2-(1,3-dioxobenzo[de]isoquinolin-4-yl)benzo[de]isoquinoline-1,3-dione
CID 54485073
3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571394

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione (CID 4529084) is 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione is O=C1Nc2ccccc2Oc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc21.
What is the InChIKey of 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is NWBZSTHCSGGAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O4/c28-23-18-13-15(11-12-20(18)31-21-10-2-1-9-19(21)26-23)27-24(29)16-7-3-5-14-6-4-8-17(22(14)16)25(27)30/h1-13H,(H,26,28).
What are the key properties of 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione?
2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 406.40 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4529084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).