Delafloxacin Impurity 18

CAT: 1299-RM-D051218-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D051218-01Size:10 mg

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CAS Number

2097714-12-8

Synonyms

1- (6-amino-3,5-difluoropyridin-2-yl) -8-chloro-6-fluoro-7- (3-hydroxyazetidin-1-yl) quinolin-4 (1H) -one

Molecular Formula

C17H12ClF3N4O2

Molecular Weight

396.75

Target Alternative Name

Delafloxacin

Product Name Synonym

1- (6-amino-3,5-difluoropyridin-2-yl) -8-chloro-6-fluoro-7- (3-hydroxyazetidin-1-yl) quinolin-4 (1H) -one

Chemical Information

Descarboxy-delafloxacin

CAS Number	2097714-12-8
PubChem CID	149732152
IUPAC Name	1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)quinolin-4-one
Molecular Formula	C17H12ClF3N4O2
Molecular Weight	396.7
XLogP	2.4
Topological Polar Surface Area	82.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Heavy Atom Count	27
Formal Charge	0
Complexity	623

SMILES

C1C(CN1C2=C(C=C3C(=O)C=CN(C3=C2Cl)C4=C(C=C(C(=N4)N)F)F)F)O

InChI

InChI=1S/C17H12ClF3N4O2/c18-13-14-8(3-9(19)15(13)24-5-7(26)6-24)12(27)1-2-25(14)17-11(21)4-10(20)16(22)23-17/h1-4,7,26H,5-6H2,(H2,22,23)

InChIKey

AZKKADLZRHLREV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2097714-12-8

CID: 149732152

Formula: C17H12ClF3N4O2

MW: 396.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	396.7
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	396.0600878
Monoisotopic Mass	396.0600878
Topological Polar Surface Area	82.7 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	623
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes