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ACTIVE PHARMA INGREDIENTS

2 KDMF

2 KDMF

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 1-cyclopropyl-6-fluoro-7-[(8e)-8-methoxyimino-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid, (e)-1-cyclopropyl-6-fluoro-7-(8-(methoxyimino)-2,6-diazaspiro[3.4]octan-6-yl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid, Schembl13246549, Tqp0864, Db12479

Molecular Formula

C₁₉H₂₀FN₅O₄

Molecular Weight

401.4 g/mol

InChI Key

ZNPOCLHDJCAZAH-UCQKPKSFSA-N

Zabofloxacin has been used in trials studying the treatment of Community Acquired Pneumonia and Chronic Obstructive Pulmonary Disease.

1 2D Structure

Zabofloxacin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-cyclopropyl-6-fluoro-7-[(8E)-8-methoxyimino-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

2.1.2 InChI

InChI=1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)/b23-14-

2.1.3 InChI Key

ZNPOCLHDJCAZAH-UCQKPKSFSA-N

2.1.4 Canonical SMILES

CON=C1CN(CC12CNC2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5CC5)C(=O)O)F

2.1.5 Isomeric SMILES

CO/N=C\1/CN(CC12CNC2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5CC5)C(=O)O)F

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Dw-224a

2.2.2 Depositor-Supplied Synonyms

1. 1-cyclopropyl-6-fluoro-7-[(8e)-8-methoxyimino-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic Acid

2. (e)-1-cyclopropyl-6-fluoro-7-(8-(methoxyimino)-2,6-diazaspiro[3.4]octan-6-yl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic Acid

3. Schembl13246549

4. Tqp0864

5. Db12479

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₀FN₅O₄
Molecular Weight	401.4 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	401.14993230 g/mol
Monoisotopic Mass	401.14993230 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	794
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1