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

C17H29NO2 — CID 20773115

IUPAC5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione
SMILESCCCN1C(=O)CCC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H29NO2/c1-8-11-18-13(19)10-9-12(16(2,3)4)14(15(18)20)17(5,6)7/h8-11H2,1-7H3
InChIKeyZHKRHPFDYWDJSL-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.93
Rot. Bonds2

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

5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione (PubChem CID 20773115) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione.

Molecular Properties

Compound Name5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione
PubChem CID20773115
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione
SMILESCCCN1C(=O)CCC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H29NO2/c1-8-11-18-13(19)10-9-12(16(2,3)4)14(15(18)20)17(5,6)7/h8-11H2,1-7H3
InChIKeyZHKRHPFDYWDJSL-UHFFFAOYSA-N
XLogP3.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-Butyl-1,4-dimethylpyrrole-2,5-dione
CID 101463233
2-N,2-N,3-N,3-N-tetraethyl-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxamide
CID 20589072
1-Butyl-4,5-ditert-butyl-2,3-dihydropyridin-6-one
CID 20871976
1-butyl-4,5-ditert-butyl-3H-pyridine-2,6-dione
CID 20871977
1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one
CID 20871979
1-Butyl-3,4-ditert-butylpyrrole-2,5-dione
CID 20871982
1-Butyl-3,4-ditert-butyl-2,5-dihydropyridin-6-one
CID 20871987
1,4,5,6-tetramethyl-2-N,2-N,3-N,3-N-tetrapropylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxamide
CID 21020517
4,5-Ditert-butyl-1-methyl-2,3-dihydropyridin-6-one
CID 23398291
3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione
CID 23552342
4,5-Ditert-butyl-1-propyl-2,3-dihydropyridin-6-one
CID 23552362
4,5-ditert-butyl-1-propyl-3H-pyridine-2,6-dione
CID 23552363

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione?
The IUPAC name of 5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione (CID 20773115) is 5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione.
What is the SMILES notation for 5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione?
The canonical SMILES for 5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione is CCCN1C(=O)CCC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione?
The InChIKey is ZHKRHPFDYWDJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-8-11-18-13(19)10-9-12(16(2,3)4)14(15(18)20)17(5,6)7/h8-11H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione?
5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione has a molecular weight of 279.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione is sourced from PubChem (CID 20773115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).