3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride

C18H20Cl2N4 — CID 135524906

IUPAC3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.Cl
InChIInChI=1S/C18H19ClN4.ClH/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18;/h2-7,12,20H,8-11H2,1H3;1H
InChIKeyARWPDHKDEREYEE-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.14
Rot. Bonds

About 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride

3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride (PubChem CID 135524906) has the molecular formula C18H20Cl2N4 and a molecular weight of 363.29 g/mol. Its IUPAC name is 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride.

Molecular Properties

Compound Name3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride
PubChem CID135524906
Molecular FormulaC18H20Cl2N4
Molecular Weight363.29 g/mol
Exact Mass362.11
IUPAC Name3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.Cl
InChIInChI=1S/C18H19ClN4.ClH/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18;/h2-7,12,20H,8-11H2,1H3;1H
InChIKeyARWPDHKDEREYEE-UHFFFAOYSA-N
XLogP4.14
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
The IUPAC name of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride (CID 135524906) is 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride.
What is the SMILES notation for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
The canonical SMILES for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride is CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.Cl.
What is the InChIKey of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
The InChIKey is ARWPDHKDEREYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4.ClH/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18;/h2-7,12,20H,8-11H2,1H3;1H.
What are the key properties of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride has a molecular weight of 363.29 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 135524906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).