3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride

C26H41Cl3N4O4 — CID 110168917

IUPAC3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride
SMILESCCN(CC)CCCNCCCCCC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21.Cl.Cl.O.O
InChIInChI=1S/C26H35ClN4O2.2ClH.2H2O/c1-3-30(4-2)18-10-17-28-16-9-5-6-13-25(32)31-23-12-8-7-11-21(23)26(33)29-22-19-20(27)14-15-24(22)31;;;;/h7-8,11-12,14-15,19,28H,3-6,9-10,13,16-18H2,1-2H3,(H,29,33);2*1H;2*1H2
InChIKeyDHXVIGPBWXRVHD-UHFFFAOYSA-N
MW580.00 g/mol
LogP4.65
Rot. Bonds12

About 3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride

3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride (PubChem CID 110168917) has the molecular formula C26H41Cl3N4O4 and a molecular weight of 580.00 g/mol. Its IUPAC name is 3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride.

Molecular Properties

Compound Name3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride
PubChem CID110168917
Molecular FormulaC26H41Cl3N4O4
Molecular Weight580.00 g/mol
Exact Mass578.22
IUPAC Name3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride
SMILESCCN(CC)CCCNCCCCCC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21.Cl.Cl.O.O
InChIInChI=1S/C26H35ClN4O2.2ClH.2H2O/c1-3-30(4-2)18-10-17-28-16-9-5-6-13-25(32)31-23-12-8-7-11-21(23)26(33)29-22-19-20(27)14-15-24(22)31;;;;/h7-8,11-12,14-15,19,28H,3-6,9-10,13,16-18H2,1-2H3,(H,29,33);2*1H;2*1H2
InChIKeyDHXVIGPBWXRVHD-UHFFFAOYSA-N
XLogP4.65
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.00
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 11744446
3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate
CID 110194048
3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 110169355
2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate
CID 110168875
[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide
CID 110168866
3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 110194063
11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
CID 110168887
3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 167985718
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 20802897
3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride
CID 110168850
3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
CID 110168899
11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10574498

Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride?
The IUPAC name of 3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride (CID 110168917) is 3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride.
What is the SMILES notation for 3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride?
The canonical SMILES for 3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride is CCN(CC)CCCNCCCCCC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21.Cl.Cl.O.O.
What is the InChIKey of 3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride?
The InChIKey is DHXVIGPBWXRVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O2.2ClH.2H2O/c1-3-30(4-2)18-10-17-28-16-9-5-6-13-25(32)31-23-12-8-7-11-21(23)26(33)29-22-19-20(27)14-15-24(22)31;;;;/h7-8,11-12,14-15,19,28H,3-6,9-10,13,16-18H2,1-2H3,(H,29,33);2*1H;2*1H2.
What are the key properties of 3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride?
3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride has a molecular weight of 580.00 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride is sourced from PubChem (CID 110168917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).