1H-azepine;3-cyclooctylcyclooctane-1,2-dione

C22H33NO2 — CID 174470263

IUPAC1H-azepine;3-cyclooctylcyclooctane-1,2-dione
SMILESC1=CC=CNC=C1.O=C1CCCCCC(C2CCCCCCC2)C1=O
InChIInChI=1S/C16H26O2.C6H7N/c17-15-12-8-4-7-11-14(16(15)18)13-9-5-2-1-3-6-10-13;1-2-4-6-7-5-3-1/h13-14H,1-12H2;1-7H
InChIKeyLQKPCCVZCJHAPM-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.24
Rot. Bonds1

About 1H-azepine;3-cyclooctylcyclooctane-1,2-dione

1H-azepine;3-cyclooctylcyclooctane-1,2-dione (PubChem CID 174470263) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 1H-azepine;3-cyclooctylcyclooctane-1,2-dione.

Molecular Properties

Compound Name1H-azepine;3-cyclooctylcyclooctane-1,2-dione
PubChem CID174470263
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name1H-azepine;3-cyclooctylcyclooctane-1,2-dione
SMILESC1=CC=CNC=C1.O=C1CCCCCC(C2CCCCCCC2)C1=O
InChIInChI=1S/C16H26O2.C6H7N/c17-15-12-8-4-7-11-14(16(15)18)13-9-5-2-1-3-6-10-13;1-2-4-6-7-5-3-1/h13-14H,1-12H2;1-7H
InChIKeyLQKPCCVZCJHAPM-UHFFFAOYSA-N
XLogP5.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1H-azepine;3-cyclooctylcyclooctane-1,2-dione 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 1H-azepine;3-cyclooctylcyclooctane-1,2-dione?
The IUPAC name of 1H-azepine;3-cyclooctylcyclooctane-1,2-dione (CID 174470263) is 1H-azepine;3-cyclooctylcyclooctane-1,2-dione.
What is the SMILES notation for 1H-azepine;3-cyclooctylcyclooctane-1,2-dione?
The canonical SMILES for 1H-azepine;3-cyclooctylcyclooctane-1,2-dione is C1=CC=CNC=C1.O=C1CCCCCC(C2CCCCCCC2)C1=O.
What is the InChIKey of 1H-azepine;3-cyclooctylcyclooctane-1,2-dione?
The InChIKey is LQKPCCVZCJHAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C6H7N/c17-15-12-8-4-7-11-14(16(15)18)13-9-5-2-1-3-6-10-13;1-2-4-6-7-5-3-1/h13-14H,1-12H2;1-7H.
What are the key properties of 1H-azepine;3-cyclooctylcyclooctane-1,2-dione?
1H-azepine;3-cyclooctylcyclooctane-1,2-dione has a molecular weight of 343.51 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;3-cyclooctylcyclooctane-1,2-dione is sourced from PubChem (CID 174470263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).