Setrobuvir
N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Molecular Identity
Setrobuvir
N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID: 135565932
2D Structure
Properties
C25H25FN4O6S2
Molecular Formula
560.60
Molecular Weight
g/mol
560.1200
Exact Mass
Da
1.7
XLogP
Drug-like (Lipinski: < 5)
162
TPSA
May have limited oral absorption
3
H-Bond Donors
9
H-Bond Acceptors
1270
Complexity
SMILES
Canonical SMILES
SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4C5CCC(C5)C4N(C3=O)CC6=CC=C(C=C6)F)OIsomeric SMILES
SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@H]5CC[C@H](C5)[C@@H]4N(C3=O)CC6=CC=C(C=C6)F)OSynonyms(20)
SETROBUVIR1071517-39-9ANA-598T5B2GI8F84RO-5466731RO5466731setrobuvirumRefChem:182628N-(3-((1R,2S,7R,8S)-3-(4-Fluoro-benzyl)-6-hydroxy-4-oxo-3-aza-tricyclo(6.2.1.0*2,7*)undec-5-en-5-yl)-1,1-dioxo-1,4-dihydro-1lambda*6*-benzo(1,2,4)thiadiazin-7-yl)-methanesulfonamideSetrobuvir [USAN]Setrobuvir (USAN)ANA598N-(3-((1R,2S,7R,8S)-3-((4-fluorophenyl)methyl)-6-hydroxy-4-oxo-3-azatricyclo (6.2.1.02,7)undec-5-en-5-yl)-1,1-dioxo-1,4-dihydro-1lambda6,2,4-benzothiadiazin-7- yl)methanesulfonamideN-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamideN-(3-((4aR,5S,8R,8aS)-1-(4-Fluorobenzyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7,8,8a-octahydro-5,8-methanoquinolin-3-yl)-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-7-yl)methanesulfonamide
Data from PubChem (NCBI)
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