(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate

C40H49F7N6O10S — CID 123162018

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate (PubChem CID 123162018) has the molecular formula C40H49F7N6O10S and a molecular weight of 938.92 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate
• PubChem CID: 123162018
• Molecular Formula: C40H49F7N6O10S
• Molecular Weight: 938.92 g/mol
• Exact Mass: 938.31
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate
• SMILES: COCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc4cc(OC)c(F)cc4nc3C(F)(F)F)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C40H49F7N6O10S/c1-20-9-7-8-10-22-17-38(22,34(56)52-64(58,59)37(4)11-12-37)51-31(54)27-14-23(62-32-30(39(42,43)44)48-25-15-24(41)28(61-6)16-26(25)49-32)18-53(27)33(55)29(21(13-20)19-60-5)50-35(57)63-36(2,3)40(45,46)47/h8,10,15-16,20-23,27,29H,7,9,11-14,17-19H2,1-6H3,(H,50,57)(H,51,54)(H,52,56)
• InChIKey: IQSJIFVPYCDJSD-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.92
LogP ≤ 5	5.09
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-[18-[6-fluoro-7-methoxy-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]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate (CID 123162018) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate is COCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc4cc(OC)c(F)cc4nc3C(F)(F)F)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate?

The InChIKey is IQSJIFVPYCDJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F7N6O10S/c1-20-9-7-8-10-22-17-38(22,34(56)52-64(58,59)37(4)11-12-37)51-31(54)27-14-23(62-32-30(39(42,43)44)48-25-15-24(41)28(61-6)16-26(25)49-32)18-53(27)33(55)29(21(13-20)19-60-5)50-35(57)63-36(2,3)40(45,46)47/h8,10,15-16,20-23,27,29H,7,9,11-14,17-19H2,1-6H3,(H,50,57)(H,51,54)(H,52,56).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[6-fluoro-7-methoxy-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]carbamate has a molecular weight of 938.92 g/mol, XLogP of 5.09, 10 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-[18-[6-fluoro-7-methoxy-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]carbamate is sourced from PubChem (CID 123162018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).