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1329840-03-0 molecular structure
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ethyl 7-[(4aS,7aS)-1-[(prop-2-en-1-yloxy)carbonyl]-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

ChemBase ID: 159697
Molecular Formular: C28H34FN3O6
Molecular Mass: 527.5844632
Monoisotopic Mass: 527.24316404
SMILES and InChIs

SMILES:
c1(c(cc2c(c1OCC)n(cc(c2=O)C(=O)OCC)C1CC1)F)N1C[C@H]2[C@@H](C1)N(CCC2)C(=O)OCC=C
Canonical SMILES:
C=CCOC(=O)N1CCC[C@@H]2[C@H]1CN(C2)c1c(F)cc2c(c1OCC)n(cc(c2=O)C(=O)OCC)C1CC1
InChI:
InChI=1S/C28H34FN3O6/c1-4-12-38-28(35)31-11-7-8-17-14-30(16-22(17)31)24-21(29)13-19-23(26(24)36-5-2)32(18-9-10-18)15-20(25(19)33)27(34)37-6-3/h4,13,15,17-18,22H,1,5-12,14,16H2,2-3H3/t17-,22+/m0/s1
InChIKey:
NXSSBSAQWCDIII-HTAPYJJXSA-N

Cite this record

CBID:159697 http://www.chembase.cn/molecule-159697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 7-[(4aS,7aS)-1-[(prop-2-en-1-yloxy)carbonyl]-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
IUPAC Traditional name
ethyl 7-[(4aS,7aS)-1-[(prop-2-en-1-yloxy)carbonyl]-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylate
Synonyms
1-Cyclopropyl-8-ethoxy-6-fluoro-1,4-dihydro-7-[(4aS,7aS)-N-allyloxycarbonyloctahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester
N-Allyloxycarbonyl 8-Ethoxy Moxifloxacin Ethyl Ester
CAS Number
1329840-03-0
PubChem SID
162253832
PubChem CID
71313099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A561485 external link Add to cart
PubChem 71313099 external link
Data Source Data ID Price
TRC
A561485 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.019229  LogD (pH = 7.4) 4.019229 
Log P 4.019229  Molar Refractivity 140.8425 cm3
Polarizability 52.876095 Å3 Polar Surface Area 88.62 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Dimethylformamide expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Foam expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A561485 external link
Protected Moxifloxacin derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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