8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride

C21H27Cl3N4O — CID 69210007

IUPAC8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride
SMILESCOCC[C@H]1CN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CCN1C.Cl.Cl
InChIInChI=1S/C21H25ClN4O.2ClH/c1-25-10-11-26(14-16(25)9-12-27-2)21-17-13-15(22)7-8-18(17)23-19-5-3-4-6-20(19)24-21;;/h3-8,13,16,23H,9-12,14H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyBEGJEUQYTHRYJO-SQKCAUCHSA-N
MW457.83 g/mol
LogP4.97
Rot. Bonds3

About 8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride

8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride (PubChem CID 69210007) has the molecular formula C21H27Cl3N4O and a molecular weight of 457.83 g/mol. Its IUPAC name is 8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride.

Molecular Properties

Compound Name8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride
PubChem CID69210007
Molecular FormulaC21H27Cl3N4O
Molecular Weight457.83 g/mol
Exact Mass456.13
IUPAC Name8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride
SMILESCOCC[C@H]1CN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CCN1C.Cl.Cl
InChIInChI=1S/C21H25ClN4O.2ClH/c1-25-10-11-26(14-16(25)9-12-27-2)21-17-13-15(22)7-8-18(17)23-19-5-3-4-6-20(19)24-21;;/h3-8,13,16,23H,9-12,14H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyBEGJEUQYTHRYJO-SQKCAUCHSA-N
XLogP4.97
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride?
The IUPAC name of 8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride (CID 69210007) is 8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride.
What is the SMILES notation for 8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride?
The canonical SMILES for 8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride is COCC[C@H]1CN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CCN1C.Cl.Cl.
What is the InChIKey of 8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride?
The InChIKey is BEGJEUQYTHRYJO-SQKCAUCHSA-N. The full InChI is InChI=1S/C21H25ClN4O.2ClH/c1-25-10-11-26(14-16(25)9-12-27-2)21-17-13-15(22)7-8-18(17)23-19-5-3-4-6-20(19)24-21;;/h3-8,13,16,23H,9-12,14H2,1-2H3;2*1H/t16-;;/m0../s1.
What are the key properties of 8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride?
8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride has a molecular weight of 457.83 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride is sourced from PubChem (CID 69210007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).