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7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-(13C,2H3)methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
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ChemBase ID:
174838
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Molecular Formular:
C21H25ClFN3O4
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Molecular Mass:
438.88495804
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Monoisotopic Mass:
438.15511703
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SMILES and InChIs
SMILES:
c1(c(cc2c(c1O[13CH3])n(cc(c2=O)C(=O)O)C1CC1)F)N1C[C@H]2[C@@H](C1)NCCC2.Cl
Canonical SMILES:
[13CH3]Oc1c(N2C[C@@H]3[C@H](C2)CCCN3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.Cl
InChI:
InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1/i1+1;
InChIKey:
IDIIJJHBXUESQI-FHKAMWNBSA-N
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Cite this record
CBID:174838 http://www.chembase.cn/molecule-174838.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-(13C,2H3)methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
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IUPAC Traditional name
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7-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-(13C,2H3)methoxy-4-oxoquinoline-3-carboxylic acid hydrochloride
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Synonyms
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1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic Acid-13CD3 Hydrochloride
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BAY-12-8039-13CD3
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Actira-13CD3
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Avalox-13CD3
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Proflox-13CD3
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Moxifloxacin Hydrochloride-13CD3
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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5.6861296
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-0.79074246
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LogD (pH = 7.4)
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-0.4932184
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Log P
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-0.49897495
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Molar Refractivity
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106.224 cm3
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Polarizability
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39.592186 Å3
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Polar Surface Area
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82.11 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent