3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride

C26H33Cl2N3O2 — CID 110168899

IUPAC3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
SMILESCN1C(=O)c2ccccc2N(C(=O)CCCCCNC2CCCCC2)c2ccc(Cl)cc21.Cl
InChIInChI=1S/C26H32ClN3O2.ClH/c1-29-24-18-19(27)15-16-23(24)30(22-13-8-7-12-21(22)26(29)32)25(31)14-6-3-9-17-28-20-10-4-2-5-11-20;/h7-8,12-13,15-16,18,20,28H,2-6,9-11,14,17H2,1H3;1H
InChIKeyCJHARPXPTARKII-UHFFFAOYSA-N
MW490.48 g/mol
LogP6.50
Rot. Bonds7

About 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride

3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride (PubChem CID 110168899) has the molecular formula C26H33Cl2N3O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride.

Molecular Properties

Compound Name3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
PubChem CID110168899
Molecular FormulaC26H33Cl2N3O2
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC Name3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
SMILESCN1C(=O)c2ccccc2N(C(=O)CCCCCNC2CCCCC2)c2ccc(Cl)cc21.Cl
InChIInChI=1S/C26H32ClN3O2.ClH/c1-29-24-18-19(27)15-16-23(24)30(22-13-8-7-12-21(22)26(29)32)25(31)14-6-3-9-17-28-20-10-4-2-5-11-20;/h7-8,12-13,15-16,18,20,28H,2-6,9-11,14,17H2,1H3;1H
InChIKeyCJHARPXPTARKII-UHFFFAOYSA-N
XLogP6.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(cyclopentylamino)butyl]isoindole-1,3-dione
CID 119156682
3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride
CID 110168917
3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one
CID 110169052
1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione
CID 57326791
1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione
CID 57326790
3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 110169355
5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride
CID 139449063
N-[2-(cycloheptylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 119620644
3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate
CID 110194048
8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834693
ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate
CID 155733718
5-chloro-N-[2-(cycloheptylamino)ethyl]-2-fluorobenzamide
CID 81486156

Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride?
The IUPAC name of 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride (CID 110168899) is 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride.
What is the SMILES notation for 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride?
The canonical SMILES for 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride is CN1C(=O)c2ccccc2N(C(=O)CCCCCNC2CCCCC2)c2ccc(Cl)cc21.Cl.
What is the InChIKey of 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride?
The InChIKey is CJHARPXPTARKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2.ClH/c1-29-24-18-19(27)15-16-23(24)30(22-13-8-7-12-21(22)26(29)32)25(31)14-6-3-9-17-28-20-10-4-2-5-11-20;/h7-8,12-13,15-16,18,20,28H,2-6,9-11,14,17H2,1H3;1H.
What are the key properties of 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride?
3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride has a molecular weight of 490.48 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride is sourced from PubChem (CID 110168899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).