1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine

C17H17ClN4 — CID 11426967

IUPAC1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
SMILESClc1cccc2c1Nc1ccccc1C(N1CCNCC1)=N2
InChIInChI=1S/C17H17ClN4/c18-13-5-3-7-15-16(13)20-14-6-2-1-4-12(14)17(21-15)22-10-8-19-9-11-22/h1-7,19-20H,8-11H2
InChIKeyONKWXZWWLSKJQX-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.38
Rot. Bonds

About 1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine

1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 11426967) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
PubChem CID11426967
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
SMILESClc1cccc2c1Nc1ccccc1C(N1CCNCC1)=N2
InChIInChI=1S/C17H17ClN4/c18-13-5-3-7-15-16(13)20-14-6-2-1-4-12(14)17(21-15)22-10-8-19-9-11-22/h1-7,19-20H,8-11H2
InChIKeyONKWXZWWLSKJQX-UHFFFAOYSA-N
XLogP3.38
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine (CID 11426967) is 1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine is Clc1cccc2c1Nc1ccccc1C(N1CCNCC1)=N2.
What is the InChIKey of 1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is ONKWXZWWLSKJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4/c18-13-5-3-7-15-16(13)20-14-6-2-1-4-12(14)17(21-15)22-10-8-19-9-11-22/h1-7,19-20H,8-11H2.
What are the key properties of 1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 312.80 g/mol, XLogP of 3.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 11426967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).