11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride

C24H33ClN4O3 — CID 110168887

IUPAC11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
SMILESCN1CCN(CCCCCC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.Cl.O
InChIInChI=1S/C24H30N4O2.ClH.H2O/c1-26-15-17-27(18-16-26)14-8-2-3-13-23(29)28-21-11-6-4-9-19(21)24(30)25-20-10-5-7-12-22(20)28;;/h4-7,9-12H,2-3,8,13-18H2,1H3,(H,25,30);1H;1H2
InChIKeyLFJHDNNZYYMBBO-UHFFFAOYSA-N
MW461.01 g/mol
LogP3.32
Rot. Bonds6

About 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride

11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride (PubChem CID 110168887) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride.

Molecular Properties

Compound Name11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
PubChem CID110168887
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Name11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
SMILESCN1CCN(CCCCCC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.Cl.O
InChIInChI=1S/C24H30N4O2.ClH.H2O/c1-26-15-17-27(18-16-26)14-8-2-3-13-23(29)28-21-11-6-4-9-19(21)24(30)25-20-10-5-7-12-22(20)28;;/h4-7,9-12H,2-3,8,13-18H2,1H3,(H,25,30);1H;1H2
InChIKeyLFJHDNNZYYMBBO-UHFFFAOYSA-N
XLogP3.32
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride with MolForge

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Related Compounds

11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10620594
1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 70385064
11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70385094
11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 11744446
11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14552100
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 70247384
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 20802897
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431
1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride
CID 51371251
11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70384184
11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 13285855
11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834701

Frequently Asked Questions

What is the IUPAC name of 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride?
The IUPAC name of 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride (CID 110168887) is 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride.
What is the SMILES notation for 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride?
The canonical SMILES for 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride is CN1CCN(CCCCCC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.Cl.O.
What is the InChIKey of 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride?
The InChIKey is LFJHDNNZYYMBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2.ClH.H2O/c1-26-15-17-27(18-16-26)14-8-2-3-13-23(29)28-21-11-6-4-9-19(21)24(30)25-20-10-5-7-12-22(20)28;;/h4-7,9-12H,2-3,8,13-18H2,1H3,(H,25,30);1H;1H2.
What are the key properties of 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride?
11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride has a molecular weight of 461.01 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride is sourced from PubChem (CID 110168887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).