3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

C18H19ClN4 — CID 135858215

IUPAC3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILES[2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C2=Nc3cc(Cl)ccc3Nc3ccccc32)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/i1D3,8D2,9D2,10D2,11D2
InChIKeyQZUDBNBUXVUHMW-JBHSRKMPSA-N
MW337.90 g/mol
LogP3.72
Rot. Bonds1

About 3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135858215) has the molecular formula C18H19ClN4 and a molecular weight of 337.90 g/mol. Its IUPAC name is 3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
PubChem CID135858215
Molecular FormulaC18H19ClN4
Molecular Weight337.90 g/mol
Exact Mass337.20
IUPAC Name3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILES[2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C2=Nc3cc(Cl)ccc3Nc3ccccc32)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/i1D3,8D2,9D2,10D2,11D2
InChIKeyQZUDBNBUXVUHMW-JBHSRKMPSA-N
XLogP3.72
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (CID 135858215) is 3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is [2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C2=Nc3cc(Cl)ccc3Nc3ccccc32)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is QZUDBNBUXVUHMW-JBHSRKMPSA-N. The full InChI is InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/i1D3,8D2,9D2,10D2,11D2.
What are the key properties of 3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 337.90 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135858215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).