5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one

C13H19N3O — CID 134406657

IUPAC5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one
SMILESCC1=CC=C(N2CC(C)(C)NCC2=O)CC=N1
InChIInChI=1S/C13H19N3O/c1-10-4-5-11(6-7-14-10)16-9-13(2,3)15-8-12(16)17/h4-5,7,15H,6,8-9H2,1-3H3
InChIKeyXHWCQACUDMIMOE-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.46
Rot. Bonds1

About 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one

5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one (PubChem CID 134406657) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one
PubChem CID134406657
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one
SMILESCC1=CC=C(N2CC(C)(C)NCC2=O)CC=N1
InChIInChI=1S/C13H19N3O/c1-10-4-5-11(6-7-14-10)16-9-13(2,3)15-8-12(16)17/h4-5,7,15H,6,8-9H2,1-3H3
InChIKeyXHWCQACUDMIMOE-UHFFFAOYSA-N
XLogP1.46
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one?
The IUPAC name of 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one (CID 134406657) is 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one.
What is the SMILES notation for 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one?
The canonical SMILES for 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one is CC1=CC=C(N2CC(C)(C)NCC2=O)CC=N1.
What is the InChIKey of 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one?
The InChIKey is XHWCQACUDMIMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-4-5-11(6-7-14-10)16-9-13(2,3)15-8-12(16)17/h4-5,7,15H,6,8-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one?
5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one is sourced from PubChem (CID 134406657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).