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

C14H25NO — CID 23555123

IUPAC1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one
SMILESCC(C)(C)C1C=CCCN(C(C)(C)C)C1=O
InChIInChI=1S/C14H25NO/c1-13(2,3)11-9-7-8-10-15(12(11)16)14(4,5)6/h7,9,11H,8,10H2,1-6H3
InChIKeyGWTGITGDSHUFDW-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.24
Rot. Bonds

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

1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one (PubChem CID 23555123) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one
PubChem CID23555123
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one
SMILESCC(C)(C)C1C=CCCN(C(C)(C)C)C1=O
InChIInChI=1S/C14H25NO/c1-13(2,3)11-9-7-8-10-15(12(11)16)14(4,5)6/h7,9,11H,8,10H2,1-6H3
InChIKeyGWTGITGDSHUFDW-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,6-ditert-butyl-3,6-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 1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one?
The IUPAC name of 1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one (CID 23555123) is 1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one is CC(C)(C)C1C=CCCN(C(C)(C)C)C1=O.
What is the InChIKey of 1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one?
The InChIKey is GWTGITGDSHUFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-13(2,3)11-9-7-8-10-15(12(11)16)14(4,5)6/h7,9,11H,8,10H2,1-6H3.
What are the key properties of 1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one?
1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one has a molecular weight of 223.36 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-3,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 23555123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).