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

C23H22ClN5 — CID 10363821

IUPAC6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIInChI=1S/C23H22ClN5/c24-18-8-9-20-19(15-18)23(27-21-7-4-10-25-22(21)26-20)29-13-11-28(12-14-29)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2,(H,25,26)
InChIKeyMVUVSHXUPTVDBC-UHFFFAOYSA-N
MW403.92 g/mol
LogP4.69
Rot. Bonds2

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

6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine (PubChem CID 10363821) has the molecular formula C23H22ClN5 and a molecular weight of 403.92 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine
PubChem CID10363821
Molecular FormulaC23H22ClN5
Molecular Weight403.92 g/mol
Exact Mass403.16
IUPAC Name6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIInChI=1S/C23H22ClN5/c24-18-8-9-20-19(15-18)23(27-21-7-4-10-25-22(21)26-20)29-13-11-28(12-14-29)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2,(H,25,26)
InChIKeyMVUVSHXUPTVDBC-UHFFFAOYSA-N
XLogP4.69
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine (CID 10363821) is 6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine is Clc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine?
The InChIKey is MVUVSHXUPTVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5/c24-18-8-9-20-19(15-18)23(27-21-7-4-10-25-22(21)26-20)29-13-11-28(12-14-29)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2,(H,25,26).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine?
6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine has a molecular weight of 403.92 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-8-chloro-11H-pyrido[2,3-b][1,4]benzodiazepine is sourced from PubChem (CID 10363821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).