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209342-41-6 molecular structure
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7-[(4aS,7aS)-octahydropyrrolo[3,4-b]morpholin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

ChemBase ID: 168920
Molecular Formular: C20H20ClFN4O4
Molecular Mass: 434.8486032
Monoisotopic Mass: 434.11571104
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1)c(=O)c(cn2C1CC1)C(=O)O)C#N)N1C[C@H]2[C@H](C1)NCCO2)F.Cl
Canonical SMILES:
N#Cc1c(N2C[C@H]3[C@H](C2)NCCO3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.Cl
InChI:
InChI=1S/C20H19FN4O4.ClH/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15;/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28);1H/t15-,16-;/m0./s1
InChIKey:
CQMSQUOHWYYEKM-MOGJOVFKSA-N

Cite this record

CBID:168920 http://www.chembase.cn/molecule-168920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[(4aS,7aS)-octahydropyrrolo[3,4-b]morpholin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
IUPAC Traditional name
7-[(4aS,7aS)-hexahydro-2H-pyrrolo[3,4-b]morpholin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid hydrochloride
Synonyms
8-Cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b]-1,4-oxazin-6(2H)-yl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Hydrochloride
Finafloxacin Hydrochloride
CAS Number
209342-41-6
PubChem SID
162263052
PubChem CID
11662028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F338000 external link Add to cart
PubChem 11662028 external link
Data Source Data ID Price
TRC
F338000 external link Add to cart Please log in.
Data Source Data ID
PubChem 11662028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5203733  H Acceptors
H Donor LogD (pH = 5.5) -1.0925965 
LogD (pH = 7.4) -1.2682623  Log P -1.0753613 
Molar Refractivity 102.0759 cm3 Polarizability 37.81362 Å3
Polar Surface Area 105.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F338000 external link
Used for preparation of naphthyridonecarboxylic acid derivatives as drugs for therapy of Helicobacter pylori infections and associated gastroduodenal illnesses.

REFERENCES

REFERENCES

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  • • Hooper, D.C., et al.: Engl. J. Med., 324, 384 (1991)
  • • Montecucco, C., et al.: Microbes Infect., 5, 715 (1991)
  • • Vicente, F.R.C., et al.: Bioorg. Med. Chem. Lett., 17, 5661 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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