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

C16H27NO2 — CID 23592074

IUPAC6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione
SMILESCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H27NO2/c1-10-9-11(18)17(8)14(16(5,6)7)12(13(10)19)15(2,3)4/h10H,9H2,1-8H3
InChIKeyMEDJOKVSPLZICO-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.40
Rot. Bonds

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

6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione (PubChem CID 23592074) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione.

Molecular Properties

Compound Name6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione
PubChem CID23592074
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione
SMILESCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H27NO2/c1-10-9-11(18)17(8)14(16(5,6)7)12(13(10)19)15(2,3)4/h10H,9H2,1-8H3
InChIKeyMEDJOKVSPLZICO-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione?
The IUPAC name of 6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione (CID 23592074) is 6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione.
What is the SMILES notation for 6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione?
The canonical SMILES for 6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione is CC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione?
The InChIKey is MEDJOKVSPLZICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-10-9-11(18)17(8)14(16(5,6)7)12(13(10)19)15(2,3)4/h10H,9H2,1-8H3.
What are the key properties of 6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione?
6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione has a molecular weight of 265.40 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione is sourced from PubChem (CID 23592074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).