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

C18H19ClN4 — CID 16104

IUPAC8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-12-13(19)6-7-15(14)20-16-4-2-3-5-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChIKeyAPOMSSAGEAOUGO-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.72
Rot. Bonds

About 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine

8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 16104) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID16104
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-12-13(19)6-7-15(14)20-16-4-2-3-5-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChIKeyAPOMSSAGEAOUGO-UHFFFAOYSA-N
XLogP3.72
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine (CID 16104) is 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine is CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1.
What is the InChIKey of 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is APOMSSAGEAOUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-12-13(19)6-7-15(14)20-16-4-2-3-5-17(16)21-18/h2-7,12,20H,8-11H2,1H3.
What are the key properties of 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 326.83 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 16104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).