2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one

C13H19NO — CID 67613354

IUPAC2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one
SMILESO=C1CC=CCC(C2CC=CCCC2)N1
InChIInChI=1S/C13H19NO/c15-13-10-6-5-9-12(14-13)11-7-3-1-2-4-8-11/h1,3,5-6,11-12H,2,4,7-10H2,(H,14,15)
InChIKeyWIMSAJZQXPEWHZ-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.57
Rot. Bonds1

About 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one

2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one (PubChem CID 67613354) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one.

Molecular Properties

Compound Name2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one
PubChem CID67613354
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one
SMILESO=C1CC=CCC(C2CC=CCCC2)N1
InChIInChI=1S/C13H19NO/c15-13-10-6-5-9-12(14-13)11-7-3-1-2-4-8-11/h1,3,5-6,11-12H,2,4,7-10H2,(H,14,15)
InChIKeyWIMSAJZQXPEWHZ-UHFFFAOYSA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-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 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one?
The IUPAC name of 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one (CID 67613354) is 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one.
What is the SMILES notation for 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one?
The canonical SMILES for 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one is O=C1CC=CCC(C2CC=CCCC2)N1.
What is the InChIKey of 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one?
The InChIKey is WIMSAJZQXPEWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c15-13-10-6-5-9-12(14-13)11-7-3-1-2-4-8-11/h1,3,5-6,11-12H,2,4,7-10H2,(H,14,15).
What are the key properties of 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one?
2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one has a molecular weight of 205.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohept-3-en-1-yl-1,2,3,6-tetrahydroazepin-7-one is sourced from PubChem (CID 67613354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).