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

C18H33NO — CID 20871979

IUPAC1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one
SMILESCCCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H33NO/c1-8-9-12-19-13-10-11-14(17(2,3)4)15(16(19)20)18(5,6)7/h8-13H2,1-7H3
InChIKeyVRFPDSGOZRWFGD-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.80
Rot. Bonds3

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

1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one (PubChem CID 20871979) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one
PubChem CID20871979
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one
SMILESCCCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H33NO/c1-8-9-12-19-13-10-11-14(17(2,3)4)15(16(19)20)18(5,6)7/h8-13H2,1-7H3
InChIKeyVRFPDSGOZRWFGD-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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-3,4-ditert-butyl-2,5-dihydropyridin-6-one
CID 20871987
6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one
CID 20872073
4,5-Ditert-butyl-1-methyl-2,3-dihydropyridin-6-one
CID 23398291
3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
CID 23552340
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
5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one
CID 23552364
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 1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one (CID 20871979) is 1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one is CCCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one?
The InChIKey is VRFPDSGOZRWFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-8-9-12-19-13-10-11-14(17(2,3)4)15(16(19)20)18(5,6)7/h8-13H2,1-7H3.
What are the key properties of 1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one?
1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one has a molecular weight of 279.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 20871979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).