3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione

C16H27NO2 — CID 23592069

IUPAC3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione
SMILESCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C16H27NO2/c1-10-13(18)12(16(5,6)7)11(15(2,3)4)9-17(8)14(10)19/h10H,9H2,1-8H3
InChIKeyWPLBJAGUHJZJLK-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.05
Rot. Bonds

About 3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione

3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione (PubChem CID 23592069) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione.

Molecular Properties

Compound Name3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione
PubChem CID23592069
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione
SMILESCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C16H27NO2/c1-10-13(18)12(16(5,6)7)11(15(2,3)4)9-17(8)14(10)19/h10H,9H2,1-8H3
InChIKeyWPLBJAGUHJZJLK-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.05
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 3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione?
The IUPAC name of 3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione (CID 23592069) is 3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione.
What is the SMILES notation for 3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione?
The canonical SMILES for 3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione is CC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione?
The InChIKey is WPLBJAGUHJZJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-10-13(18)12(16(5,6)7)11(15(2,3)4)9-17(8)14(10)19/h10H,9H2,1-8H3.
What are the key properties of 3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione?
3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione has a molecular weight of 265.40 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione is sourced from PubChem (CID 23592069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).