3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine

C18H18F2N4 — CID 137125256

IUPAC3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)ccc3Nc3ccc(F)cc32)CC1
InChIInChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
InChIKeyPYSIAKZWZJNMNM-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.35
Rot. Bonds

About 3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine

3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 137125256) has the molecular formula C18H18F2N4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID137125256
Molecular FormulaC18H18F2N4
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)ccc3Nc3ccc(F)cc32)CC1
InChIInChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
InChIKeyPYSIAKZWZJNMNM-UHFFFAOYSA-N
XLogP3.35
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Clozapine hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine (CID 137125256) is 3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine is CN1CCN(C2=Nc3cc(F)ccc3Nc3ccc(F)cc32)CC1.
What is the InChIKey of 3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is PYSIAKZWZJNMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3.
What are the key properties of 3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 328.37 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 137125256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).