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131149-63-8 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[[1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinyl]carbonyl]oxy]methyl]-8-oxo-, (6R,7R)- (9CI)
CAS No: 131149-63-8 Catalog No: AG000VMQ MDL No:
Product Description
Catalog Number:
AG000VMQ
Chemical Name:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[[1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinyl]carbonyl]oxy]methyl]-8-oxo-, (6R,7R)- (9CI)
CAS Number:
131149-63-8
Molecular Formula:
C31H31FN8O8S2
Molecular Weight:
726.7550
IUPAC Name:
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChI:
InChI=1S/C31H31FN8O8S2/c1-47-37-22(19-13-50-31(33)35-19)26(42)36-23-27(43)40-24(29(44)45)14(12-49-28(23)40)11-48-30(46)17-10-39(15-2-3-15)20-9-21(38-6-4-34-5-7-38)18(32)8-16(20)25(17)41/h8-10,13,15,23,28,34H,2-7,11-12H2,1H3,(H2,33,35)(H,36,42)(H,44,45)/t23-,28-/m1/s1
InChI Key:
MPWTZPXSZLWXHL-QDPGVEIFSA-N
SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)N1CCNCC1)F
Properties
Complexity:
1540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
726.169g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
726.755g/mol
Monoisotopic Mass:
726.169g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
263A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
-1.9
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