1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone

C18H14N2O4 — CID 155228922

IUPAC1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone
SMILESO=C1CC(=O)N(c2ccccc2)C(=O)CC(=O)N1c1ccccc1
InChIInChI=1S/C18H14N2O4/c21-15-11-17(23)20(14-9-5-2-6-10-14)18(24)12-16(22)19(15)13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyXKDBLLWRSDWJQX-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.90
Rot. Bonds2

About 1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone

1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone (PubChem CID 155228922) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone.

Molecular Properties

Compound Name1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone
PubChem CID155228922
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone
SMILESO=C1CC(=O)N(c2ccccc2)C(=O)CC(=O)N1c1ccccc1
InChIInChI=1S/C18H14N2O4/c21-15-11-17(23)20(14-9-5-2-6-10-14)18(24)12-16(22)19(15)13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyXKDBLLWRSDWJQX-UHFFFAOYSA-N
XLogP1.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone?
The IUPAC name of 1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone (CID 155228922) is 1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone.
What is the SMILES notation for 1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone?
The canonical SMILES for 1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone is O=C1CC(=O)N(c2ccccc2)C(=O)CC(=O)N1c1ccccc1.
What is the InChIKey of 1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone?
The InChIKey is XKDBLLWRSDWJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-15-11-17(23)20(14-9-5-2-6-10-14)18(24)12-16(22)19(15)13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone?
1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone has a molecular weight of 322.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone is sourced from PubChem (CID 155228922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).