3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride

C21H25Cl3N4O2 — CID 110168850

IUPAC3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride
SMILESCC(C(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21)N1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C21H23ClN4O2.2ClH/c1-14(25-11-9-24(2)10-12-25)21(28)26-18-6-4-3-5-16(18)20(27)23-17-13-15(22)7-8-19(17)26;;/h3-8,13-14H,9-12H2,1-2H3,(H,23,27);2*1H
InChIKeyWTOASXUCKSUUKQ-UHFFFAOYSA-N
MW471.82 g/mol
LogP4.05
Rot. Bonds2

About 3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride

3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride (PubChem CID 110168850) has the molecular formula C21H25Cl3N4O2 and a molecular weight of 471.82 g/mol. Its IUPAC name is 3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride.

Molecular Properties

Compound Name3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride
PubChem CID110168850
Molecular FormulaC21H25Cl3N4O2
Molecular Weight471.82 g/mol
Exact Mass470.10
IUPAC Name3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride
SMILESCC(C(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21)N1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C21H23ClN4O2.2ClH/c1-14(25-11-9-24(2)10-12-25)21(28)26-18-6-4-3-5-16(18)20(27)23-17-13-15(22)7-8-19(17)26;;/h3-8,13-14H,9-12H2,1-2H3,(H,23,27);2*1H
InChIKeyWTOASXUCKSUUKQ-UHFFFAOYSA-N
XLogP4.05
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 167985718
3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 110194063
[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide
CID 110168866
2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate
CID 110168875
11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
CID 110168887
8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834687
3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834693
3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride
CID 110168917
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 70247384
11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 13285855
3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 110169355

Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride?
The IUPAC name of 3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride (CID 110168850) is 3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride.
What is the SMILES notation for 3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride?
The canonical SMILES for 3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride is CC(C(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21)N1CCN(C)CC1.Cl.Cl.
What is the InChIKey of 3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride?
The InChIKey is WTOASXUCKSUUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2.2ClH/c1-14(25-11-9-24(2)10-12-25)21(28)26-18-6-4-3-5-16(18)20(27)23-17-13-15(22)7-8-19(17)26;;/h3-8,13-14H,9-12H2,1-2H3,(H,23,27);2*1H.
What are the key properties of 3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride?
3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride has a molecular weight of 471.82 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride is sourced from PubChem (CID 110168850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).