[(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

C35H42F4N6O9S — CID 118416181

About [(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

[(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 (PubChem CID 118416181) has the molecular formula C35H42F4N6O9S and a molecular weight of 798.81 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 118416181
• Molecular Formula: C35H42F4N6O9S
• Molecular Weight: 798.81 g/mol
• Exact Mass: 798.27
• IUPAC Name: [(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
• SMILES: COc1cc2nc(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)c(C(F)(F)F)nc2cc1F
• InChI: InChI=1S/C35H42F4N6O9S/c1-17-7-5-6-8-19-15-34(19,31(48)44-55(51,52)33(3)9-10-33)43-28(46)24-12-20(16-45(24)30(47)26(18(2)11-17)42-32(49)50)54-29-27(35(37,38)39)40-22-13-21(36)25(53-4)14-23(22)41-29/h6,8,13-14,17-20,24,26,42H,5,7,9-12,15-16H2,1-4H3,(H,43,46)(H,44,48)(H,49,50)/b8-6-/t17-,18+,19+,20+,24-,26-,34+/m0/s1
• InChIKey: NPOKMEYWVPOFQV-VLTVZGMTSA-N
• XLogP: 3.67
• TPSA: 206.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.81
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1cc2nc(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)c(C(F)(F)F)nc2cc1F.

What is the InChIKey of [(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?

The InChIKey is NPOKMEYWVPOFQV-VLTVZGMTSA-N. The full InChI is InChI=1S/C35H42F4N6O9S/c1-17-7-5-6-8-19-15-34(19,31(48)44-55(51,52)33(3)9-10-33)43-28(46)24-12-20(16-45(24)30(47)26(18(2)11-17)42-32(49)50)54-29-27(35(37,38)39)40-22-13-21(36)25(53-4)14-23(22)41-29/h6,8,13-14,17-20,24,26,42H,5,7,9-12,15-16H2,1-4H3,(H,43,46)(H,44,48)(H,49,50)/b8-6-/t17-,18+,19+,20+,24-,26-,34+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 798.81 g/mol, XLogP of 3.67, 7 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-[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 is sourced from PubChem (CID 118416181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).