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

C18H19ClN4O — CID 135508766

IUPAC3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccc(O)cc32)CC1
InChIInChI=1S/C18H19ClN4O/c1-22-6-8-23(9-7-22)18-14-11-13(24)3-5-15(14)20-16-4-2-12(19)10-17(16)21-18/h2-5,10-11,20,24H,6-9H2,1H3
InChIKeyNFOGTSIHQSZOIA-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.43
Rot. Bonds

About 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol

3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol (PubChem CID 135508766) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol.

Molecular Properties

Compound Name3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol
PubChem CID135508766
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccc(O)cc32)CC1
InChIInChI=1S/C18H19ClN4O/c1-22-6-8-23(9-7-22)18-14-11-13(24)3-5-15(14)20-16-4-2-12(19)10-17(16)21-18/h2-5,10-11,20,24H,6-9H2,1H3
InChIKeyNFOGTSIHQSZOIA-UHFFFAOYSA-N
XLogP3.43
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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][1,4]benzodiazepin-8-ol?
The IUPAC name of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol (CID 135508766) is 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol.
What is the SMILES notation for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol?
The canonical SMILES for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol is CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccc(O)cc32)CC1.
What is the InChIKey of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol?
The InChIKey is NFOGTSIHQSZOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-22-6-8-23(9-7-22)18-14-11-13(24)3-5-15(14)20-16-4-2-12(19)10-17(16)21-18/h2-5,10-11,20,24H,6-9H2,1H3.
What are the key properties of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol?
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol has a molecular weight of 342.83 g/mol, XLogP of 3.43, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol is sourced from PubChem (CID 135508766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).