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

C26H28Cl2N4O — CID 135960084

IUPAC3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
SMILESCl.Clc1ccc2c(c1)N=C(N1CCN(CCCOc3ccccc3)CC1)c1ccccc1N2
InChIInChI=1S/C26H27ClN4O.ClH/c27-20-11-12-24-25(19-20)29-26(22-9-4-5-10-23(22)28-24)31-16-14-30(15-17-31)13-6-18-32-21-7-2-1-3-8-21;/h1-5,7-12,19,28H,6,13-18H2;1H
InChIKeyPVAIQNWHDIERAO-UHFFFAOYSA-N
MW483.44 g/mol
LogP5.98
Rot. Bonds5

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

3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride (PubChem CID 135960084) has the molecular formula C26H28Cl2N4O and a molecular weight of 483.44 g/mol. Its IUPAC name is 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride.

Molecular Properties

Compound Name3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
PubChem CID135960084
Molecular FormulaC26H28Cl2N4O
Molecular Weight483.44 g/mol
Exact Mass482.16
IUPAC Name3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
SMILESCl.Clc1ccc2c(c1)N=C(N1CCN(CCCOc3ccccc3)CC1)c1ccccc1N2
InChIInChI=1S/C26H27ClN4O.ClH/c27-20-11-12-24-25(19-20)29-26(22-9-4-5-10-23(22)28-24)31-16-14-30(15-17-31)13-6-18-32-21-7-2-1-3-8-21;/h1-5,7-12,19,28H,6,13-18H2;1H
InChIKeyPVAIQNWHDIERAO-UHFFFAOYSA-N
XLogP5.98
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135883329
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
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
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-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
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-[[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-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
The IUPAC name of 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride (CID 135960084) is 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride.
What is the SMILES notation for 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
The canonical SMILES for 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride is Cl.Clc1ccc2c(c1)N=C(N1CCN(CCCOc3ccccc3)CC1)c1ccccc1N2.
What is the InChIKey of 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
The InChIKey is PVAIQNWHDIERAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O.ClH/c27-20-11-12-24-25(19-20)29-26(22-9-4-5-10-23(22)28-24)31-16-14-30(15-17-31)13-6-18-32-21-7-2-1-3-8-21;/h1-5,7-12,19,28H,6,13-18H2;1H.
What are the key properties of 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride?
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride has a molecular weight of 483.44 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 135960084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).