3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol

C18H19ClN4O — CID 19418676

IUPAC3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol
SMILESCN1CCN(C2=Nc3cc(Cl)c(O)cc3Nc3ccccc32)CC1
InChIInChI=1S/C18H19ClN4O/c1-22-6-8-23(9-7-22)18-12-4-2-3-5-14(12)20-16-11-17(24)13(19)10-15(16)21-18/h2-5,10-11,20,24H,6-9H2,1H3
InChIKeyOGZLSMWTACJBSH-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.43
Rot. Bonds

About 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol

3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol (PubChem CID 19418676) 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-2-ol.

Molecular Properties

Compound Name3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol
PubChem CID19418676
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol
SMILESCN1CCN(C2=Nc3cc(Cl)c(O)cc3Nc3ccccc32)CC1
InChIInChI=1S/C18H19ClN4O/c1-22-6-8-23(9-7-22)18-12-4-2-3-5-14(12)20-16-11-17(24)13(19)10-15(16)21-18/h2-5,10-11,20,24H,6-9H2,1H3
InChIKeyOGZLSMWTACJBSH-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

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Related Compounds

6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol
CID 135508767
5H-Dibenzo(b,e)(1,4)diazepin-2-ol, 8-chloro-11-(4-methyl-1-piperazinyl)-
CID 135508766
8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepin-9-ol
CID 101784622
6-Hydroxyclozapine
CID 169502279
7-chloro-2-phenyl-4,5-dihydro-1H-benzo[d][1,3]diazepin-8-ol
CID 45484542
6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol
CID 135508764
7-Hydroxyclozapine-sulfate
CID 101997599
N-Desmethylclozapine-7-hydroxy-sulfate
CID 101997600
6-Hydroxyclozapine-sulfate
CID 136728535
9-Hydroxyclozapine-sulfate
CID 169501809
6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol
CID 475097
8-Chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol
CID 21414422

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol?
The IUPAC name of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol (CID 19418676) is 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol.
What is the SMILES notation for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol?
The canonical SMILES for 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol is CN1CCN(C2=Nc3cc(Cl)c(O)cc3Nc3ccccc32)CC1.
What is the InChIKey of 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol?
The InChIKey is OGZLSMWTACJBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-22-6-8-23(9-7-22)18-12-4-2-3-5-14(12)20-16-11-17(24)13(19)10-15(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-2-ol?
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-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-2-ol is sourced from PubChem (CID 19418676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).