5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one

C17H31NO — CID 23552364

IUPAC5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one
SMILESCCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H31NO/c1-8-11-18-12-9-10-13(16(2,3)4)14(15(18)19)17(5,6)7/h8-12H2,1-7H3
InChIKeyMSYOOOYOPJXCQK-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.41
Rot. Bonds2

About 5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one

5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one (PubChem CID 23552364) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one
PubChem CID23552364
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one
SMILESCCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H31NO/c1-8-11-18-12-9-10-13(16(2,3)4)14(15(18)19)17(5,6)7/h8-12H2,1-7H3
InChIKeyMSYOOOYOPJXCQK-UHFFFAOYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one
CID 20773117
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-3,4-ditert-butyl-2H-pyrrol-5-one
CID 20871978
1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one
CID 20871979
1-Butyl-3,4-ditert-butyl-2,5-dihydropyridin-6-one
CID 20871987
4,5-Ditert-butyl-1-methyl-2,3-dihydropyridin-6-one
CID 23398291
3,4-Ditert-butyl-1-methyl-2,5-dihydropyridin-6-one
CID 23402546
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
3,4-Ditert-butyl-1-propyl-2,5-dihydropyridin-6-one
CID 23552370
3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one
CID 23592067

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one (CID 23552364) is 5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one is CCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one?
The InChIKey is MSYOOOYOPJXCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-8-11-18-12-9-10-13(16(2,3)4)14(15(18)19)17(5,6)7/h8-12H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one?
5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one has a molecular weight of 265.44 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 23552364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).