8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine

C24H24ClN5 — CID 11058829

IUPAC8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
InChIInChI=1S/C24H24ClN5/c25-19-8-9-21-20(17-19)24(28-22-7-4-11-26-23(22)27-21)30-15-13-29(14-16-30)12-10-18-5-2-1-3-6-18/h1-9,11,17H,10,12-16H2,(H,26,27)
InChIKeyOGHDWFXSMLKLNB-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.73
Rot. Bonds3

About 8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine

8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine (PubChem CID 11058829) has the molecular formula C24H24ClN5 and a molecular weight of 417.94 g/mol. Its IUPAC name is 8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine
PubChem CID11058829
Molecular FormulaC24H24ClN5
Molecular Weight417.94 g/mol
Exact Mass417.17
IUPAC Name8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
InChIInChI=1S/C24H24ClN5/c25-19-8-9-21-20(17-19)24(28-22-7-4-11-26-23(22)27-21)30-15-13-29(14-16-30)12-10-18-5-2-1-3-6-18/h1-9,11,17H,10,12-16H2,(H,26,27)
InChIKeyOGHDWFXSMLKLNB-UHFFFAOYSA-N
XLogP4.73
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine?
The IUPAC name of 8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine (CID 11058829) is 8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine is Clc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2.
What is the InChIKey of 8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine?
The InChIKey is OGHDWFXSMLKLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5/c25-19-8-9-21-20(17-19)24(28-22-7-4-11-26-23(22)27-21)30-15-13-29(14-16-30)12-10-18-5-2-1-3-6-18/h1-9,11,17H,10,12-16H2,(H,26,27).
What are the key properties of 8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine?
8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine has a molecular weight of 417.94 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[4-(2-phenylethyl)piperazin-1-yl]-11H-pyrido[2,3-b][1,4]benzodiazepine is sourced from PubChem (CID 11058829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).