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

C18H33NO — CID 23552349

IUPAC6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one
SMILESCCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C18H33NO/c1-9-10-13-11-14(17(2,3)4)16(18(5,6)7)19(8)15(20)12-13/h13H,9-12H2,1-8H3
InChIKeyVUUMMKXBVJNCOD-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.00
Rot. Bonds2

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

6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one (PubChem CID 23552349) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one.

Molecular Properties

Compound Name6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one
PubChem CID23552349
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one
SMILESCCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C18H33NO/c1-9-10-13-11-14(17(2,3)4)16(18(5,6)7)19(8)15(20)12-13/h13H,9-12H2,1-8H3
InChIKeyVUUMMKXBVJNCOD-UHFFFAOYSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-Dimethyl-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 10856064
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
4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one
CID 20872140
5,6-Ditert-butyl-1,3-dimethyl-3,4-dihydropyridin-2-one
CID 23402519
4-Butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione
CID 23402607
5,6-Ditert-butyl-1-methyl-3-propyl-3,4-dihydropyridin-2-one
CID 23552338
3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
CID 23552340
6,7-Ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione
CID 23552346
6,7-Ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione
CID 23592074
6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one
CID 23592077
1,3a,7-Trimethyl-3,4,5,6-tetrahydroindol-2-one
CID 57884028

Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one?
The IUPAC name of 6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one (CID 23552349) is 6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one.
What is the SMILES notation for 6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one?
The canonical SMILES for 6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one is CCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one?
The InChIKey is VUUMMKXBVJNCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-9-10-13-11-14(17(2,3)4)16(18(5,6)7)19(8)15(20)12-13/h13H,9-12H2,1-8H3.
What are the key properties of 6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one?
6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one has a molecular weight of 279.47 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one is sourced from PubChem (CID 23552349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).