6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride

C26H27BrCl2N4O — CID 135883329

IUPAC6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride
SMILESCl.Clc1ccc2c(c1)N=C(N1CCN(CCCOc3ccc(Br)cc3)CC1)c1ccccc1N2
InChIInChI=1S/C26H26BrClN4O.ClH/c27-19-6-9-21(10-7-19)33-17-3-12-31-13-15-32(16-14-31)26-22-4-1-2-5-23(22)29-24-11-8-20(28)18-25(24)30-26;/h1-2,4-11,18,29H,3,12-17H2;1H
InChIKeyYALQPRGKKLXXAX-UHFFFAOYSA-N
MW562.34 g/mol
LogP6.75
Rot. Bonds5

About 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride

6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride (PubChem CID 135883329) has the molecular formula C26H27BrCl2N4O and a molecular weight of 562.34 g/mol. Its IUPAC name is 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride.

Molecular Properties

Compound Name6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride
PubChem CID135883329
Molecular FormulaC26H27BrCl2N4O
Molecular Weight562.34 g/mol
Exact Mass560.07
IUPAC Name6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride
SMILESCl.Clc1ccc2c(c1)N=C(N1CCN(CCCOc3ccc(Br)cc3)CC1)c1ccccc1N2
InChIInChI=1S/C26H26BrClN4O.ClH/c27-19-6-9-21(10-7-19)33-17-3-12-31-13-15-32(16-14-31)26-22-4-1-2-5-23(22)29-24-11-8-20(28)18-25(24)30-26;/h1-2,4-11,18,29H,3,12-17H2;1H
InChIKeyYALQPRGKKLXXAX-UHFFFAOYSA-N
XLogP6.75
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.34
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride with MolForge

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Related Compounds

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-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate
CID 135907754
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
CID 137224430
pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 135589823
3-chloro-6-(4-methyl-4-sulfanylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137072171
3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 135686415
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746
8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride
CID 69210007

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
The IUPAC name of 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride (CID 135883329) is 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride.
What is the SMILES notation for 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
The canonical SMILES for 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride is Cl.Clc1ccc2c(c1)N=C(N1CCN(CCCOc3ccc(Br)cc3)CC1)c1ccccc1N2.
What is the InChIKey of 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
The InChIKey is YALQPRGKKLXXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN4O.ClH/c27-19-6-9-21(10-7-19)33-17-3-12-31-13-15-32(16-14-31)26-22-4-1-2-5-23(22)29-24-11-8-20(28)18-25(24)30-26;/h1-2,4-11,18,29H,3,12-17H2;1H.
What are the key properties of 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride has a molecular weight of 562.34 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 135883329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).