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Also known as: Dfsx-2, 442526-91-2, Ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-[3-(2-methylpropanoyloxy)azetidin-1-yl]-4-oxoquinoline-3-carboxylate, Dfsx 2;dfsx 2, Schembl1565899, Amy3370
Molecular Formula
C24H23F3N4O5
Molecular Weight
504.5  g/mol
InChI Key
VMXLACIKUJJQTC-UHFFFAOYSA-N

CAS 442526-91-2
1 2D Structure

CAS 442526-91-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-[3-(2-methylpropanoyloxy)azetidin-1-yl]-4-oxoquinoline-3-carboxylate
2.1.2 InChI
InChI=1S/C24H23F3N4O5/c1-4-35-24(34)14-10-31(22-17(27)6-16(26)21(28)29-22)18-7-19(15(25)5-13(18)20(14)32)30-8-12(9-30)36-23(33)11(2)3/h5-7,10-12H,4,8-9H2,1-3H3,(H2,28,29)
2.1.3 InChI Key
VMXLACIKUJJQTC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)N3CC(C3)OC(=O)C(C)C)C4=C(C=C(C(=N4)N)F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Dfsx-2

2. 442526-91-2

3. Ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-[3-(2-methylpropanoyloxy)azetidin-1-yl]-4-oxoquinoline-3-carboxylate

4. Dfsx 2;dfsx 2

5. Schembl1565899

6. Amy3370

7. Bcp16635

8. Ex-a3991

9. Mfcd28502536

10. Akos025289876

11. Sb50881

12. As-35228

13. Cs-0054903

14. Ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-{3-[(2-methylpropanoyl)oxy]azetidin-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylate

15. Ethyl1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-(3-(isobutyryloxy)azetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 504.5 g/mol
Molecular Formula C24H23F3N4O5
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area115
Heavy Atom Count36
Formal Charge0
Complexity899
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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