2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride

C20H24BrClN4O — CID 19866

IUPAC2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride
SMILESCC[NH+](CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Br)ccc21.[Cl-]
InChIInChI=1S/C20H23BrN4O.ClH/c1-3-24(4-2)11-12-25-18-9-8-15(21)13-16(18)20(23-14-19(25)26)17-7-5-6-10-22-17;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H
InChIKeyQMVLLFAJJBZQCE-UHFFFAOYSA-N
MW451.80 g/mol
LogP-1.04
Rot. Bonds6

About 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride

2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride (PubChem CID 19866) has the molecular formula C20H24BrClN4O and a molecular weight of 451.80 g/mol. Its IUPAC name is 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride.

Molecular Properties

Compound Name2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride
PubChem CID19866
Molecular FormulaC20H24BrClN4O
Molecular Weight451.80 g/mol
Exact Mass450.08
IUPAC Name2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride
SMILESCC[NH+](CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Br)ccc21.[Cl-]
InChIInChI=1S/C20H23BrN4O.ClH/c1-3-24(4-2)11-12-25-18-9-8-15(21)13-16(18)20(23-14-19(25)26)17-7-5-6-10-22-17;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H
InChIKeyQMVLLFAJJBZQCE-UHFFFAOYSA-N
XLogP-1.04
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.80
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride with MolForge

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Related Compounds

7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine
CID 118689002
8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21487149
ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate
CID 21266012
7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one
CID 20539
7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
CID 21065245
acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate
CID 167507469
7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
CID 23332714
(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazine
CID 12612400
acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028878
[2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate
CID 126587294
(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135721044
1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570848

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride?
The IUPAC name of 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride (CID 19866) is 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride.
What is the SMILES notation for 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride?
The canonical SMILES for 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride is CC[NH+](CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Br)ccc21.[Cl-].
What is the InChIKey of 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride?
The InChIKey is QMVLLFAJJBZQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O.ClH/c1-3-24(4-2)11-12-25-18-9-8-15(21)13-16(18)20(23-14-19(25)26)17-7-5-6-10-22-17;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H.
What are the key properties of 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride?
2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride has a molecular weight of 451.80 g/mol, XLogP of -1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride is sourced from PubChem (CID 19866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).