1-cyclopropyl-6-fluoranyl-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid trihydrate

Systemtic Name: 1-cyclopropyl-6-fluoranyl-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid trihydrate Openeye Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid trihydrate CAS Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid trihydrate IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid trihydrate Traditional Name: 1-cyclopropyl-6-fluoro-4-keto-8-methoxy-7-(3-methylpiperazino)quinoline-3-carboxylic acid trihydrate Formula: C38H50F2N6O11 MolecularWeight: 804.834006

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.O.O.O

Isomeric SMILES

CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.O.O.O

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