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

C18H33NO — CID 23552340

IUPAC3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
SMILESCCCC1CC(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C18H33NO/c1-9-10-13-11-14(17(2,3)4)15(18(5,6)7)12-19(8)16(13)20/h13H,9-12H2,1-8H3
InChIKeyNVOMCNNFEPBUQW-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.65
Rot. Bonds2

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

3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one (PubChem CID 23552340) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
PubChem CID23552340
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
SMILESCCCC1CC(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C18H33NO/c1-9-10-13-11-14(17(2,3)4)15(18(5,6)7)12-19(8)16(13)20/h13H,9-12H2,1-8H3
InChIKeyNVOMCNNFEPBUQW-UHFFFAOYSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide
CID 445411
7,9-Dimethyl-6-hexadecenoic acid pyrrolidide
CID 73835834
4-[3-Oxo-3-(1-pyrrolidinyl)propyl]-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]piperidine
CID 25450048
1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one
CID 20871979
3-Butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one
CID 20872072
6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one
CID 20872073
6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione
CID 20872075
4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one
CID 20872140
3-Butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one
CID 20872197
5,6-Ditert-butyl-1-methyl-3-propyl-3,4-dihydropyridin-2-one
CID 23552338
3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione
CID 23552342
6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one
CID 23552349

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one (CID 23552340) is 3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one is CCCC1CC(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one?
The InChIKey is NVOMCNNFEPBUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-9-10-13-11-14(17(2,3)4)15(18(5,6)7)12-19(8)16(13)20/h13H,9-12H2,1-8H3.
What are the key properties of 3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one?
3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one has a molecular weight of 279.47 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 23552340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).