1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine

C25H22Cl2N2O — CID 3044244

IUPAC1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine
SMILESClC1=C(N2CCN(Cc3ccccc3Cl)CC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H22Cl2N2O/c26-21-10-4-1-7-18(21)17-28-13-15-29(16-14-28)25-20-9-3-6-12-23(20)30-22-11-5-2-8-19(22)24(25)27/h1-12H,13-17H2
InChIKeyVCPWBDOXLYDFHS-UHFFFAOYSA-N
MW437.37 g/mol
LogP6.33
Rot. Bonds3

About 1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine

1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine (PubChem CID 3044244) has the molecular formula C25H22Cl2N2O and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine
PubChem CID3044244
Molecular FormulaC25H22Cl2N2O
Molecular Weight437.37 g/mol
Exact Mass436.11
IUPAC Name1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine
SMILESClC1=C(N2CCN(Cc3ccccc3Cl)CC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H22Cl2N2O/c26-21-10-4-1-7-18(21)17-28-13-15-29(16-14-28)25-20-9-3-6-12-23(20)30-22-11-5-2-8-19(22)24(25)27/h1-12H,13-17H2
InChIKeyVCPWBDOXLYDFHS-UHFFFAOYSA-N
XLogP6.33
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine?
The IUPAC name of 1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine (CID 3044244) is 1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine.
What is the SMILES notation for 1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine?
The canonical SMILES for 1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine is ClC1=C(N2CCN(Cc3ccccc3Cl)CC2)c2ccccc2Oc2ccccc21.
What is the InChIKey of 1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine?
The InChIKey is VCPWBDOXLYDFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O/c26-21-10-4-1-7-18(21)17-28-13-15-29(16-14-28)25-20-9-3-6-12-23(20)30-22-11-5-2-8-19(22)24(25)27/h1-12H,13-17H2.
What are the key properties of 1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine?
1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine has a molecular weight of 437.37 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine is sourced from PubChem (CID 3044244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).