3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine

C19H21ClN4 — CID 11724853

IUPAC3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3N(C)c3ccccc32)CC1
InChIInChI=1S/C19H21ClN4/c1-22-9-11-24(12-10-22)19-15-5-3-4-6-17(15)23(2)18-8-7-14(20)13-16(18)21-19/h3-8,13H,9-12H2,1-2H3
InChIKeyXQIPQCHREHNRDI-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.75
Rot. Bonds

About 3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine

3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine (PubChem CID 11724853) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is 3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine
PubChem CID11724853
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3N(C)c3ccccc32)CC1
InChIInChI=1S/C19H21ClN4/c1-22-9-11-24(12-10-22)19-15-5-3-4-6-17(15)23(2)18-8-7-14(20)13-16(18)21-19/h3-8,13H,9-12H2,1-2H3
InChIKeyXQIPQCHREHNRDI-UHFFFAOYSA-N
XLogP3.75
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine (CID 11724853) is 3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine is CN1CCN(C2=Nc3cc(Cl)ccc3N(C)c3ccccc32)CC1.
What is the InChIKey of 3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
The InChIKey is XQIPQCHREHNRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4/c1-22-9-11-24(12-10-22)19-15-5-3-4-6-17(15)23(2)18-8-7-14(20)13-16(18)21-19/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine has a molecular weight of 340.86 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 11724853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).