6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol

C18H20N4O — CID 135508767

IUPAC6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol
SMILESCN1CCN(C2=Nc3cc(O)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C18H20N4O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-15(14)19-16-7-6-13(23)12-17(16)20-18/h2-7,12,19,23H,8-11H2,1H3
InChIKeyJLYQCLIQUFEFFL-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.77
Rot. Bonds

About 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol

6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol (PubChem CID 135508767) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol
PubChem CID135508767
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol
SMILESCN1CCN(C2=Nc3cc(O)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C18H20N4O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-15(14)19-16-7-6-13(23)12-17(16)20-18/h2-7,12,19,23H,8-11H2,1H3
InChIKeyJLYQCLIQUFEFFL-UHFFFAOYSA-N
XLogP2.77
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol with MolForge

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Related Compounds

Phentolamine
CID 5775
Phentolamine Hydrochloride
CID 5702144
8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepin-7-ol
CID 19418676
[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
CID 9954899
11-(4-Methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepin-2-ol
CID 10828627
2-Methoxy-11-(4-methylpiperazino)-5H-dibenzo[b,e][1,4]diazepine
CID 15521599
11-(4-Methylpiperazino)-5H-dibenzo[b,e][1,4]diazepin-8-ol trifluoromethanesulfonate
CID 135515198
5H-Dibenzo(b,e)(1,4)diazepin-2-ol, 8-chloro-11-(4-methyl-1-piperazinyl)-
CID 135508766
6-Hydroxyclozapine
CID 169502279
Methanesulfonic acid 11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepin-2-yl ester
CID 24121307
[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate
CID 135493554
8-Methoxy-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
CID 135686415

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol (CID 135508767) is 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol is CN1CCN(C2=Nc3cc(O)ccc3Nc3ccccc32)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol?
The InChIKey is JLYQCLIQUFEFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-15(14)19-16-7-6-13(23)12-17(16)20-18/h2-7,12,19,23H,8-11H2,1H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol?
6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol has a molecular weight of 308.38 g/mol, XLogP of 2.77, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol is sourced from PubChem (CID 135508767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).