9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine

C19H21ClN4 — CID 18944942

IUPAC9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCC1CN(C2=Nc3ccccc3Nc3cc(Cl)ccc32)CC(C)N1
InChIInChI=1S/C19H21ClN4/c1-12-10-24(11-13(2)21-12)19-15-8-7-14(20)9-18(15)22-16-5-3-4-6-17(16)23-19/h3-9,12-13,21-22H,10-11H2,1-2H3
InChIKeySVSHZLKUFFEPDN-UHFFFAOYSA-N
MW340.86 g/mol
LogP4.16
Rot. Bonds

About 9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine

9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 18944942) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is 9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID18944942
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCC1CN(C2=Nc3ccccc3Nc3cc(Cl)ccc32)CC(C)N1
InChIInChI=1S/C19H21ClN4/c1-12-10-24(11-13(2)21-12)19-15-8-7-14(20)9-18(15)22-16-5-3-4-6-17(16)23-19/h3-9,12-13,21-22H,10-11H2,1-2H3
InChIKeySVSHZLKUFFEPDN-UHFFFAOYSA-N
XLogP4.16
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine (CID 18944942) is 9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine is CC1CN(C2=Nc3ccccc3Nc3cc(Cl)ccc32)CC(C)N1.
What is the InChIKey of 9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is SVSHZLKUFFEPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4/c1-12-10-24(11-13(2)21-12)19-15-8-7-14(20)9-18(15)22-16-5-3-4-6-17(16)23-19/h3-9,12-13,21-22H,10-11H2,1-2H3.
What are the key properties of 9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 340.86 g/mol, XLogP of 4.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-(3,5-dimethylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 18944942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).