Basic information
- Standard SMILES
C[C@@H]1CN2c3c(cc4c(-c5ccnc(N)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1- InChIKey
MBCCAHOCJOACSK-KSRUKNBBSA-N- Molecular formula
- C22H20FN7O5
- Average molar mass
- 481.4 g/mol
- Monoisotopic mass
- 481.15099493
Names & identifiers
- Preferred name
- (2R,4S,4aS)-8-(2-aminopyrimidin-4-yl)-11-fluoro-2,4-dimethyl-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
- IUPAC
- (4'R,6'S,7'S)-13'-(2-aminopyrimidin-4-yl)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
Names & synonyms
SCHEMBL2505919CHEMBL3663211MBCCAHOCJOACSK-KSRUKNBBSA-NBDBM160041US9040528, 174(2R,4S,4aS)-8-(2-aminopyrimidin-4-yl)-11-fluoro-2,4-dimethyl-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
Database identifiers
- PubChem CID
- 67432501
- ChEMBL
CHEMBL3663211
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 1
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 905
Related reactions
2 records
Compound notes
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