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Clozapine

C18H19ClN4 — CID 135398737

💊View drug profile → clozapine

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChIKeyQZUDBNBUXVUHMW-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.72
Rot. Bonds

About Clozapine

Clozapine (PubChem CID 135398737) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound NameClozapine
PubChem CID135398737
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChIKeyQZUDBNBUXVUHMW-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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Related Compounds

N-Desmethylclozapine
CID 135409468
clozapine N-oxide
CID 135445691
Isoclozapine
CID 16104
11-(4-Methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine
CID 16103
Clozapine metabolite M3
CID 135524869
2,8-Difluoro-11-(4-Methylpiperazin-1-Yl)-5h-Dibenzo[b,E][1,4]diazepine
CID 137125256
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine
CID 142405815
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine
CID 142405825
8-Chloro-5-methyl-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
CID 11724853
Clozapine metabolite M4
CID 136961848
2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin-1-Yl)-Dibenzodiazepine
CID 91808045

Frequently Asked Questions

What is the IUPAC name of Clozapine?
The IUPAC name of Clozapine (CID 135398737) is 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for Clozapine?
The canonical SMILES for Clozapine is CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.
What is the InChIKey of Clozapine?
The InChIKey is QZUDBNBUXVUHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3.
What are the key properties of Clozapine?
Clozapine 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 Clozapine is sourced from PubChem (CID 135398737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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