1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine

C19H19ClN2O — CID 12765116

IUPAC1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine
SMILESCN1CCN(C2=Cc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C19H19ClN2O/c1-21-8-10-22(11-9-21)17-13-14-12-15(20)6-7-18(14)23-19-5-3-2-4-16(17)19/h2-7,12-13H,8-11H2,1H3
InChIKeyQXTCIQSORSSPSR-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.19
Rot. Bonds1

About 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine

1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine (PubChem CID 12765116) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine
PubChem CID12765116
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine
SMILESCN1CCN(C2=Cc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C19H19ClN2O/c1-21-8-10-22(11-9-21)17-13-14-12-15(20)6-7-18(14)23-19-5-3-2-4-16(17)19/h2-7,12-13H,8-11H2,1H3
InChIKeyQXTCIQSORSSPSR-UHFFFAOYSA-N
XLogP4.19
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine 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 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine?
The IUPAC name of 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine (CID 12765116) is 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine?
The canonical SMILES for 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine is CN1CCN(C2=Cc3cc(Cl)ccc3Oc3ccccc32)CC1.
What is the InChIKey of 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine?
The InChIKey is QXTCIQSORSSPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-21-8-10-22(11-9-21)17-13-14-12-15(20)6-7-18(14)23-19-5-3-2-4-16(17)19/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine?
1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine has a molecular weight of 326.83 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzo[b][1]benzoxepin-6-yl)-4-methylpiperazine is sourced from PubChem (CID 12765116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).