3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine

C19H20ClN3 — CID 129290618

IUPAC3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine
SMILESCN1CCN(C2=Cc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C19H20ClN3/c1-22-8-10-23(11-9-22)19-13-14-12-15(20)6-7-17(14)21-18-5-3-2-4-16(18)19/h2-7,12-13,21H,8-11H2,1H3
InChIKeyOZMZBJWXAJFXLH-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.14
Rot. Bonds1

About 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine

3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine (PubChem CID 129290618) has the molecular formula C19H20ClN3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine.

Molecular Properties

Compound Name3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine
PubChem CID129290618
Molecular FormulaC19H20ClN3
Molecular Weight325.84 g/mol
Exact Mass325.13
IUPAC Name3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine
SMILESCN1CCN(C2=Cc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C19H20ClN3/c1-22-8-10-23(11-9-22)19-13-14-12-15(20)6-7-17(14)21-18-5-3-2-4-16(18)19/h2-7,12-13,21H,8-11H2,1H3
InChIKeyOZMZBJWXAJFXLH-UHFFFAOYSA-N
XLogP4.14
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.14
H-Bond Donors ≤ 51
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 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine?
The IUPAC name of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine (CID 129290618) is 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine.
What is the SMILES notation for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine?
The canonical SMILES for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine is CN1CCN(C2=Cc3cc(Cl)ccc3Nc3ccccc32)CC1.
What is the InChIKey of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine?
The InChIKey is OZMZBJWXAJFXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3/c1-22-8-10-23(11-9-22)19-13-14-12-15(20)6-7-17(14)21-18-5-3-2-4-16(18)19/h2-7,12-13,21H,8-11H2,1H3.
What are the key properties of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine?
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine has a molecular weight of 325.84 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine is sourced from PubChem (CID 129290618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).