1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl-[2-[2-(4-fluorophenyl)-4,5-dioxo-3-(pyridine-4-carbonyl)pyrrolidin-1-yl]ethyl]azanium

2.1.2 InChI

InChI=1S/C22H24FN3O3/c1-3-25(4-2)13-14-26-19(15-5-7-17(23)8-6-15)18(21(28)22(26)29)20(27)16-9-11-24-12-10-16/h5-12,18-19H,3-4,13-14H2,1-2H3/p+1

2.1.3 InChI Key

WSKAWDNVKJLHCQ-UHFFFAOYSA-O

2.1.4 Canonical SMILES

CC[NH+](CC)CCN1C(C(C(=O)C1=O)C(=O)C2=CC=NC=C2)C3=CC=C(C=C3)F

2.2 Create Date

2005-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₅FN₃O₃+
Molecular Weight	398.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	398.18799483 g/mol
Monoisotopic Mass	398.18799483 g/mol
Topological Polar Surface Area	71.8 Å²
Heavy Atom Count	29
Formal Charge	1
Complexity	596
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Diethyl-[2-[2-(4-Fluorophenyl)-4,5-Dioxo-3-(Pyridine-4-Carbonyl)Pyrrolidin-1-Yl]Ethyl]Azanium