11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one

C21H17NO2 — CID 59573663

IUPAC11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one
SMILESCc1ccc(N2c3ccccc3OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C21H17NO2/c1-14-11-12-17(15(2)13-14)22-18-8-4-3-7-16(18)21(23)24-20-10-6-5-9-19(20)22/h3-13H,1-2H3
InChIKeyFRYZCUBMFUWQJW-UHFFFAOYSA-N
MW315.37 g/mol
LogP5.31
Rot. Bonds1

About 11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one

11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one (PubChem CID 59573663) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one.

Molecular Properties

Compound Name11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one
PubChem CID59573663
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one
SMILESCc1ccc(N2c3ccccc3OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C21H17NO2/c1-14-11-12-17(15(2)13-14)22-18-8-4-3-7-16(18)21(23)24-20-10-6-5-9-19(20)22/h3-13H,1-2H3
InChIKeyFRYZCUBMFUWQJW-UHFFFAOYSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one?
The IUPAC name of 11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one (CID 59573663) is 11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one.
What is the SMILES notation for 11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one?
The canonical SMILES for 11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one is Cc1ccc(N2c3ccccc3OC(=O)c3ccccc32)c(C)c1.
What is the InChIKey of 11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one?
The InChIKey is FRYZCUBMFUWQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-14-11-12-17(15(2)13-14)22-18-8-4-3-7-16(18)21(23)24-20-10-6-5-9-19(20)22/h3-13H,1-2H3.
What are the key properties of 11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one?
11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one has a molecular weight of 315.37 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one is sourced from PubChem (CID 59573663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).