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

C17H29NO2 — CID 20773209

IUPAC6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione
SMILESCCCC1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H29NO2/c1-8-9-11-10-12(19)18-15(17(5,6)7)13(14(11)20)16(2,3)4/h11H,8-10H2,1-7H3,(H,18,19)
InChIKeyJVNVEXQWZBGMGH-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.84
Rot. Bonds2

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

6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione (PubChem CID 20773209) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione.

Molecular Properties

Compound Name6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione
PubChem CID20773209
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione
SMILESCCCC1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H29NO2/c1-8-9-11-10-12(19)18-15(17(5,6)7)13(14(11)20)16(2,3)4/h11H,8-10H2,1-7H3,(H,18,19)
InChIKeyJVNVEXQWZBGMGH-UHFFFAOYSA-N
XLogP3.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione?
The IUPAC name of 6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione (CID 20773209) is 6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione.
What is the SMILES notation for 6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione?
The canonical SMILES for 6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione is CCCC1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione?
The InChIKey is JVNVEXQWZBGMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-8-9-11-10-12(19)18-15(17(5,6)7)13(14(11)20)16(2,3)4/h11H,8-10H2,1-7H3,(H,18,19).
What are the key properties of 6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione?
6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione has a molecular weight of 279.42 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-4-propyl-3,4-dihydro-1H-azepine-2,5-dione is sourced from PubChem (CID 20773209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).