1,4-diphenyl-1,4-diazepane-5,7-dione

C17H16N2O2 — CID 13379326

IUPAC1,4-diphenyl-1,4-diazepane-5,7-dione
SMILESO=C1CC(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C17H16N2O2/c20-16-13-17(21)19(15-9-5-2-6-10-15)12-11-18(16)14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyGNWCRXZMUXXKRH-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.46
Rot. Bonds2

About 1,4-diphenyl-1,4-diazepane-5,7-dione

1,4-diphenyl-1,4-diazepane-5,7-dione (PubChem CID 13379326) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1,4-diphenyl-1,4-diazepane-5,7-dione.

Molecular Properties

Compound Name1,4-diphenyl-1,4-diazepane-5,7-dione
PubChem CID13379326
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name1,4-diphenyl-1,4-diazepane-5,7-dione
SMILESO=C1CC(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C17H16N2O2/c20-16-13-17(21)19(15-9-5-2-6-10-15)12-11-18(16)14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyGNWCRXZMUXXKRH-UHFFFAOYSA-N
XLogP2.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diphenyl-1,4-diazepane-5,7-dione?
The IUPAC name of 1,4-diphenyl-1,4-diazepane-5,7-dione (CID 13379326) is 1,4-diphenyl-1,4-diazepane-5,7-dione.
What is the SMILES notation for 1,4-diphenyl-1,4-diazepane-5,7-dione?
The canonical SMILES for 1,4-diphenyl-1,4-diazepane-5,7-dione is O=C1CC(=O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of 1,4-diphenyl-1,4-diazepane-5,7-dione?
The InChIKey is GNWCRXZMUXXKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-16-13-17(21)19(15-9-5-2-6-10-15)12-11-18(16)14-7-3-1-4-8-14/h1-10H,11-13H2.
What are the key properties of 1,4-diphenyl-1,4-diazepane-5,7-dione?
1,4-diphenyl-1,4-diazepane-5,7-dione has a molecular weight of 280.33 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenyl-1,4-diazepane-5,7-dione is sourced from PubChem (CID 13379326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).