4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine

C22H27NO3 — CID 89211329

IUPAC4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine
SMILESCCOOCN1CCC(=C2c3ccccc3COC3C=CC=CC23)CC1
InChIInChI=1S/C22H27NO3/c1-2-25-26-16-23-13-11-17(12-14-23)22-19-8-4-3-7-18(19)15-24-21-10-6-5-9-20(21)22/h3-10,20-21H,2,11-16H2,1H3
InChIKeyOOSNQSWMKIRLRI-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.10
Rot. Bonds4

About 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine

4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine (PubChem CID 89211329) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine.

Molecular Properties

Compound Name4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine
PubChem CID89211329
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine
SMILESCCOOCN1CCC(=C2c3ccccc3COC3C=CC=CC23)CC1
InChIInChI=1S/C22H27NO3/c1-2-25-26-16-23-13-11-17(12-14-23)22-19-8-4-3-7-18(19)15-24-21-10-6-5-9-20(21)22/h3-10,20-21H,2,11-16H2,1H3
InChIKeyOOSNQSWMKIRLRI-UHFFFAOYSA-N
XLogP4.10
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine 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 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine?
The IUPAC name of 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine (CID 89211329) is 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine.
What is the SMILES notation for 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine?
The canonical SMILES for 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine is CCOOCN1CCC(=C2c3ccccc3COC3C=CC=CC23)CC1.
What is the InChIKey of 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine?
The InChIKey is OOSNQSWMKIRLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-25-26-16-23-13-11-17(12-14-23)22-19-8-4-3-7-18(19)15-24-21-10-6-5-9-20(21)22/h3-10,20-21H,2,11-16H2,1H3.
What are the key properties of 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine?
4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine has a molecular weight of 353.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,11a-dihydro-4aH-benzo[c][1]benzoxepin-11-ylidene)-1-(ethylperoxymethyl)piperidine is sourced from PubChem (CID 89211329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).