3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal

C22H25NO2 — CID 89301033

IUPAC3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal
SMILESO=CCCN1CCC(C2c3ccccc3COc3ccccc32)CC1
InChIInChI=1S/C22H25NO2/c24-15-5-12-23-13-10-17(11-14-23)22-19-7-2-1-6-18(19)16-25-21-9-4-3-8-20(21)22/h1-4,6-9,15,17,22H,5,10-14,16H2
InChIKeyUMNOZUHEAHQZCN-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.01
Rot. Bonds4

About 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal

3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal (PubChem CID 89301033) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal.

Molecular Properties

Compound Name3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal
PubChem CID89301033
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal
SMILESO=CCCN1CCC(C2c3ccccc3COc3ccccc32)CC1
InChIInChI=1S/C22H25NO2/c24-15-5-12-23-13-10-17(11-14-23)22-19-7-2-1-6-18(19)16-25-21-9-4-3-8-20(21)22/h1-4,6-9,15,17,22H,5,10-14,16H2
InChIKeyUMNOZUHEAHQZCN-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal 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 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal?
The IUPAC name of 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal (CID 89301033) is 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal.
What is the SMILES notation for 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal?
The canonical SMILES for 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal is O=CCCN1CCC(C2c3ccccc3COc3ccccc32)CC1.
What is the InChIKey of 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal?
The InChIKey is UMNOZUHEAHQZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c24-15-5-12-23-13-10-17(11-14-23)22-19-7-2-1-6-18(19)16-25-21-9-4-3-8-20(21)22/h1-4,6-9,15,17,22H,5,10-14,16H2.
What are the key properties of 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal?
3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal has a molecular weight of 335.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal is sourced from PubChem (CID 89301033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).