Baloxavir
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
Molecular Identity
Baloxavir
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID: 124081876
2D Structure
Properties
C24H19F2N3O4S
Molecular Formula
483.50
Molecular Weight
g/mol
483.1064
Exact Mass
Da
3.6
XLogP
Drug-like (Lipinski: < 5)
98.6
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
9
H-Bond Acceptors
932
Complexity
SMILES
Canonical SMILES
SMILES: C1COCC2N1C(=O)C3=C(C(=O)C=CN3N2C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)OIsomeric SMILES
SMILES: C1COC[C@@H]2N1C(=O)C3=C(C(=O)C=CN3N2[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)OSynonyms(20)
Baloxavir1985605-59-14G86Y4JT3FS-033447(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dioneDTXSID1010278601H-(1,4)Oxazino(3,4-C)pyrido(2,1-F)(1,2,4)triazine-6,8-dione, 12-((11S)-7,8-difluoro-6,11-dihydrodibenzo(b,E)thiepin-11-yl)-3,4,12,12a-tetrahydro-7-hydroxy-, (12aR)-(12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,E]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione(12AR)-12-((11S)-7,8-DIFLUORO-6,11-DIHYDRODIBENZO(B,E)THIEPIN-11-YL)-7-HYDROXY-3,4,12,12A-TETRAHYDRO-1H-(1,4)OXAZINO(3,4-C)PYRIDO(2,1-F)(1,2,4)TRIAZINE-6,8-DIONE(3R)-2-((11S)-7,8-difluoro-6,11-dihydrobenzo(c)(1)benzothiepin-11-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo(8.4.0.03,8)tetradeca-10,13-diene-9,12-dioneRefChem:56254DTXCID001513438Baloxavir acid(R)-12-((S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dioneMFCD31619273
Data from PubChem (NCBI)
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