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180200-66-2 | 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-, hydrate (2:3)
CAS No: 180200-66-2 Catalog No: AG0021SP MDL No:MFCD22373645
Product Description
Catalog Number:
AG0021SP
Chemical Name:
3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-, hydrate (2:3)
CAS Number:
180200-66-2
Molecular Formula:
C38H50F2N6O11
Molecular Weight:
804.8340
MDL Number:
MFCD22373645
IUPAC Name:
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;trihydrate
InChI:
InChI=1S/2C19H22FN3O4.3H2O/c2*1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;;;/h2*7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);3*1H2
InChI Key:
RMJMZKDEVNTXHE-UHFFFAOYSA-N
SMILES:
COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.O.O.O
UNII:
L4618BD7KJ
Properties
Complexity:
653
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
804.351g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
804.846g/mol
Monoisotopic Mass:
804.351g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
167A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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