4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine

C20H21NO — CID 10356955

IUPAC4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine
SMILESCN1CCC(C2=Cc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H21NO/c1-21-12-10-15(11-13-21)18-14-16-6-2-4-8-19(16)22-20-9-5-3-7-17(18)20/h2-9,14-15H,10-13H2,1H3
InChIKeyQROVFOKADCFWLB-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.67
Rot. Bonds1

About 4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine

4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine (PubChem CID 10356955) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine.

Molecular Properties

Compound Name4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine
PubChem CID10356955
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine
SMILESCN1CCC(C2=Cc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H21NO/c1-21-12-10-15(11-13-21)18-14-16-6-2-4-8-19(16)22-20-9-5-3-7-17(18)20/h2-9,14-15H,10-13H2,1H3
InChIKeyQROVFOKADCFWLB-UHFFFAOYSA-N
XLogP4.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine?
The IUPAC name of 4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine (CID 10356955) is 4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine.
What is the SMILES notation for 4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine?
The canonical SMILES for 4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine is CN1CCC(C2=Cc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine?
The InChIKey is QROVFOKADCFWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-21-12-10-15(11-13-21)18-14-16-6-2-4-8-19(16)22-20-9-5-3-7-17(18)20/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine?
4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine has a molecular weight of 291.39 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine is sourced from PubChem (CID 10356955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).