6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine

C25H23ClN4O2 — CID 67759490

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine
SMILESClc1cccc2c1C(N1CCN(Cc3ccc4c(c3)OCO4)CC1)=Nc1ccccc1N2
InChIInChI=1S/C25H23ClN4O2/c26-18-4-3-7-21-24(18)25(28-20-6-2-1-5-19(20)27-21)30-12-10-29(11-13-30)15-17-8-9-22-23(14-17)32-16-31-22/h1-9,14,27H,10-13,15-16H2
InChIKeyHGUOGHWUROAVKI-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.02
Rot. Bonds2

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine (PubChem CID 67759490) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine
PubChem CID67759490
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine
SMILESClc1cccc2c1C(N1CCN(Cc3ccc4c(c3)OCO4)CC1)=Nc1ccccc1N2
InChIInChI=1S/C25H23ClN4O2/c26-18-4-3-7-21-24(18)25(28-20-6-2-1-5-19(20)27-21)30-12-10-29(11-13-30)15-17-8-9-22-23(14-17)32-16-31-22/h1-9,14,27H,10-13,15-16H2
InChIKeyHGUOGHWUROAVKI-UHFFFAOYSA-N
XLogP5.02
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
CID 56860816
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole
CID 3791753
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 39717956
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine (CID 67759490) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine is Clc1cccc2c1C(N1CCN(Cc3ccc4c(c3)OCO4)CC1)=Nc1ccccc1N2.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is HGUOGHWUROAVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-18-4-3-7-21-24(18)25(28-20-6-2-1-5-19(20)27-21)30-12-10-29(11-13-30)15-17-8-9-22-23(14-17)32-16-31-22/h1-9,14,27H,10-13,15-16H2.
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 446.94 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 67759490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).