Basic information
- CAS
122033-48-1- Standard SMILES
Cc1cc(-c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SC[C@@H]4C)cc(C)n1- InChIKey
DNYDAUUCCWZVJY-NSHDSACASA-N- Molecular formula
- C20H17FN2O3S
- Average molar mass
- 384.4 g/mol
- Monoisotopic mass
- 384.09439174
Overview
a topoisomerase II inhibitor; structure given in first source; RN given refers to (S)-isomer (WIN 58161)
Names & identifiers
- Preferred name
- Win 58161
- IUPAC
- (2S)-6-(2,6-dimethyl-4-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Names & synonyms
Win 58161Win-58161122033-48-1DTXSID00153484RefChem:194885DTXCID7075975CHEMBL299989(S)-10-(2,6-Dimethyl-4-pyridinyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzothiazine-6-carboxylic acidSCHEMBL9304088DNYDAUUCCWZVJY-NSHDSACASA-NBDBM5021288810-(2,6-Dimethyl-4-pyridinyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido(1,2,3-de)(1,4)-benzothiazine-6-carboxylic acid
Show more names
(3S)-10-(2,6-Dimethylpyridin-4-yl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid(S)-10-(2,6-Dimethyl-4-pyridinyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acid7H-Pyrido(1,2,3-de)-1,4-benzothiazine-6-carboxylic acid, 10-(2,6-dimethyl-4-pyridinyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (S)-
Database identifiers
- CAS
122033-48-1- PubChem CID
- 129581
- DTXSID
DTXSID00153484- ChEMBL
CHEMBL299989- Nikkaji
- J671.334C
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 95.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 662
Related reactions
1 records
Compound notes
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