3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

C24H22Cl2N4 — CID 136912033

IUPAC3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3Cl)CC1)c1ccccc1N2
InChIInChI=1S/C24H22Cl2N4/c25-18-9-10-22-23(15-18)28-24(19-6-2-4-8-21(19)27-22)30-13-11-29(12-14-30)16-17-5-1-3-7-20(17)26/h1-10,15,27H,11-14,16H2
InChIKeyNQDLRIMWVRDRHU-UHFFFAOYSA-N
MW437.37 g/mol
LogP5.95
Rot. Bonds2

About 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (PubChem CID 136912033) has the molecular formula C24H22Cl2N4 and a molecular weight of 437.37 g/mol. Its IUPAC name is 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
PubChem CID136912033
Molecular FormulaC24H22Cl2N4
Molecular Weight437.37 g/mol
Exact Mass436.12
IUPAC Name3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3Cl)CC1)c1ccccc1N2
InChIInChI=1S/C24H22Cl2N4/c25-18-9-10-22-23(15-18)28-24(19-6-2-4-8-21(19)27-22)30-13-11-29(12-14-30)16-17-5-1-3-7-20(17)26/h1-10,15,27H,11-14,16H2
InChIKeyNQDLRIMWVRDRHU-UHFFFAOYSA-N
XLogP5.95
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
3-chloro-6-[4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135869911
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
3-chloro-6-(4-methyl-4-sulfanylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137072171
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
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
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
CID 137224430
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-ylidene]-5,11-dihydrobenzo[b][1,4]benzodiazepine
CID 11038068
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (CID 136912033) is 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is Clc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3Cl)CC1)c1ccccc1N2.
What is the InChIKey of 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is NQDLRIMWVRDRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4/c25-18-9-10-22-23(15-18)28-24(19-6-2-4-8-21(19)27-22)30-13-11-29(12-14-30)16-17-5-1-3-7-20(17)26/h1-10,15,27H,11-14,16H2.
What are the key properties of 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 437.37 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 136912033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).