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

C25H23ClN4O2 — CID 136865292

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1ccccc1N2
InChIInChI=1S/C25H23ClN4O2/c26-18-6-7-21-22(14-18)28-25(19-3-1-2-4-20(19)27-21)30-11-9-29(10-12-30)15-17-5-8-23-24(13-17)32-16-31-23/h1-8,13-14,27H,9-12,15-16H2
InChIKeyOALMEULQMHLSHX-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.02
Rot. Bonds2

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

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine (PubChem CID 136865292) 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]-3-chloro-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine
PubChem CID136865292
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1ccccc1N2
InChIInChI=1S/C25H23ClN4O2/c26-18-6-7-21-22(14-18)28-25(19-3-1-2-4-20(19)27-21)30-11-9-29(10-12-30)15-17-5-8-23-24(13-17)32-16-31-23/h1-8,13-14,27H,9-12,15-16H2
InChIKeyOALMEULQMHLSHX-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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine (CID 136865292) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine is Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1ccccc1N2.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is OALMEULQMHLSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-18-6-7-21-22(14-18)28-25(19-3-1-2-4-20(19)27-21)30-11-9-29(10-12-30)15-17-5-8-23-24(13-17)32-16-31-23/h1-8,13-14,27H,9-12,15-16H2.
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-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]-3-chloro-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 136865292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).