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

C17H17ClN4 — CID 135409468

IUPAC3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIInChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
InChIKeyJNNOSTQEZICQQP-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.38
Rot. Bonds

About 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine

3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135409468) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
PubChem CID135409468
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIInChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
InChIKeyJNNOSTQEZICQQP-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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Related Compounds

3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135424454
3-chloro-6-(4-methyl-4-sulfanylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137072171
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol
CID 130243534
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
3-chloro-6-[4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135869911
3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135858215
1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 11426967
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
3-chloro-6-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339
6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135883329

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine (CID 135409468) is 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine is Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2.
What is the InChIKey of 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is JNNOSTQEZICQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2.
What are the key properties of 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
3-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 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135409468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).