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

C16H29NO — CID 23592067

IUPAC3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one
SMILESCC1CC(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C16H29NO/c1-11-9-12(15(2,3)4)13(16(5,6)7)10-17(8)14(11)18/h11H,9-10H2,1-8H3
InChIKeyWXIMYZGIBYHVFT-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.87
Rot. Bonds

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

3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one (PubChem CID 23592067) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one
PubChem CID23592067
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one
SMILESCC1CC(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C16H29NO/c1-11-9-12(15(2,3)4)13(16(5,6)7)10-17(8)14(11)18/h11H,9-10H2,1-8H3
InChIKeyWXIMYZGIBYHVFT-UHFFFAOYSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one (CID 23592067) is 3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one is CC1CC(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one?
The InChIKey is WXIMYZGIBYHVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-11-9-12(15(2,3)4)13(16(5,6)7)10-17(8)14(11)18/h11H,9-10H2,1-8H3.
What are the key properties of 3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one?
3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one has a molecular weight of 251.41 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1,6-dimethyl-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 23592067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).