[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C36H45F3N6O9S — CID 118415597

IUPAC[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
SMILESCCOc1ccc2nc(C(F)(F)F)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N4C3)nc2c1
InChIInChI=1S/C36H45F3N6O9S/c1-5-53-22-10-11-24-25(15-22)41-30(28(40-24)36(37,38)39)54-23-16-26-29(46)43-35(32(48)44-55(51,52)34(4)12-13-34)17-21(35)9-7-6-8-19(2)14-20(3)27(42-33(49)50)31(47)45(26)18-23/h7,9-11,15,19-21,23,26-27,42H,5-6,8,12-14,16-18H2,1-4H3,(H,43,46)(H,44,48)(H,49,50)/b9-7-/t19-,20+,21+,23+,26-,27-,35+/m0/s1
InChIKeyKWAXOQCMMHUSRJ-NIEYLFFVSA-N
MW794.85 g/mol
LogP3.92
Rot. Bonds8

About [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118415597) has the molecular formula C36H45F3N6O9S and a molecular weight of 794.85 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
PubChem CID118415597
Molecular FormulaC36H45F3N6O9S
Molecular Weight794.85 g/mol
Exact Mass794.29
IUPAC Name[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
SMILESCCOc1ccc2nc(C(F)(F)F)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N4C3)nc2c1
InChIInChI=1S/C36H45F3N6O9S/c1-5-53-22-10-11-24-25(15-22)41-30(28(40-24)36(37,38)39)54-23-16-26-29(46)43-35(32(48)44-55(51,52)34(4)12-13-34)17-21(35)9-7-6-8-19(2)14-20(3)27(42-33(49)50)31(47)45(26)18-23/h7,9-11,15,19-21,23,26-27,42H,5-6,8,12-14,16-18H2,1-4H3,(H,43,46)(H,44,48)(H,49,50)/b9-7-/t19-,20+,21+,23+,26-,27-,35+/m0/s1
InChIKeyKWAXOQCMMHUSRJ-NIEYLFFVSA-N
XLogP3.92
TPSA206.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.85
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid with MolForge

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Related Compounds

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118599955
[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-fluoro-7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118416181
tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005399
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430031
(3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123521836
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430171
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430249
[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 118415505
tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123561438
cyclopropyl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164822360
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430302
pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164822338

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The IUPAC name of [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118415597) is [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.
What is the SMILES notation for [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The canonical SMILES for [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CCOc1ccc2nc(C(F)(F)F)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N4C3)nc2c1.
What is the InChIKey of [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The InChIKey is KWAXOQCMMHUSRJ-NIEYLFFVSA-N. The full InChI is InChI=1S/C36H45F3N6O9S/c1-5-53-22-10-11-24-25(15-22)41-30(28(40-24)36(37,38)39)54-23-16-26-29(46)43-35(32(48)44-55(51,52)34(4)12-13-34)17-21(35)9-7-6-8-19(2)14-20(3)27(42-33(49)50)31(47)45(26)18-23/h7,9-11,15,19-21,23,26-27,42H,5-6,8,12-14,16-18H2,1-4H3,(H,43,46)(H,44,48)(H,49,50)/b9-7-/t19-,20+,21+,23+,26-,27-,35+/m0/s1.
What are the key properties of [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 794.85 g/mol, XLogP of 3.92, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118415597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).