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

C18H20N4 — CID 16103

IUPAC6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1
InChIInChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3
InChIKeyVQHITFFJBFOMBG-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.07
Rot. Bonds

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

6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 16103) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID16103
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1
InChIInChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3
InChIKeyVQHITFFJBFOMBG-UHFFFAOYSA-N
XLogP3.07
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine
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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine (CID 16103) is 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine is CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is VQHITFFJBFOMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 292.39 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 16103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).