(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

C40H50F6N6O10S — CID 118430249

About (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

(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 (PubChem CID 118430249) has the molecular formula C40H50F6N6O10S and a molecular weight of 920.93 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 118430249
• Molecular Formula: C40H50F6N6O10S
• Molecular Weight: 920.93 g/mol
• Exact Mass: 920.32
• IUPAC Name: (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
• SMILES: COc1cc2nc(C(F)(F)F)c(OC)nc2cc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N2C1
• InChI: InChI=1S/C40H50F6N6O10S/c1-20-10-8-9-11-22-18-38(22,34(55)51-63(57,58)37(5)12-13-37)50-31(53)26-15-23(19-52(26)33(54)29(21(2)14-20)49-35(56)62-36(3,4)40(44,45)46)61-28-17-25-24(16-27(28)59-6)47-30(39(41,42)43)32(48-25)60-7/h9,11,16-17,20-23,26,29H,8,10,12-15,18-19H2,1-7H3,(H,49,56)(H,50,53)(H,51,55)/b11-9-/t20-,21+,22+,23+,26-,29-,38+/m0/s1
• InChIKey: CQPULGKGVGYGHS-WSHHDYNHSA-N
• XLogP: 5.34
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.93
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc2nc(C(F)(F)F)c(OC)nc2cc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N2C1.

What is the InChIKey of (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?

The InChIKey is CQPULGKGVGYGHS-WSHHDYNHSA-N. The full InChI is InChI=1S/C40H50F6N6O10S/c1-20-10-8-9-11-22-18-38(22,34(55)51-63(57,58)37(5)12-13-37)50-31(53)26-15-23(19-52(26)33(54)29(21(2)14-20)49-35(56)62-36(3,4)40(44,45)46)61-28-17-25-24(16-27(28)59-6)47-30(39(41,42)43)32(48-25)60-7/h9,11,16-17,20-23,26,29H,8,10,12-15,18-19H2,1-7H3,(H,49,56)(H,50,53)(H,51,55)/b11-9-/t20-,21+,22+,23+,26-,29-,38+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 920.93 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 118430249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).