Compound C21H27Cl3FN3O

2-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]ethyl-diethylazanium dichloride

CAS: 1972-74-3

Molecular Formula	`C21H27Cl3FN3O`
Molecular Weight	462.8 g/mol
Topological Polar Surface Area	41.4 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	4
Rotatable Bonds	6
Exact Mass	461.12036
Heavy Atoms	29
Complexity	490.0

Chemical Identifiers

CAS Number	1972-74-3
SMILES	`CC[NH+](CC)CCN1C(=O)C[NH2+]C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.[Cl-].[Cl-]`
InChIKey	`XNKXLMDFIPIZOB-UHFFFAOYSA-N`

📖 Product Overview

Compound C21H27Cl3FN3O (CAS: 1972-74-3) is a chemical compound with molecular formula C21H27Cl3FN3O and molecular weight 462.8 g/mol. Its IUPAC systematic name is 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]ethyl-diethylazanium dichloride. Topological Polar Surface Area 41.4 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4 Rotatable Bonds 6 Exact Mass 461.12036 Heavy Atoms 29 Complexity 490.0 InChI Key: XNKXLMDFIPIZOB-UHFFFAOYSA-N. SMILES: CC[NH+](CC)CCN1C(=O)C[NH2+]C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.[Cl-].[Cl-].

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