(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H50F3N5O9S — CID 123978902

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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 123978902) has the molecular formula C40H50F3N5O9S and a molecular weight of 833.93 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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: 123978902
• Molecular Formula: C40H50F3N5O9S
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.33
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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: CC1CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nccc4c5c(ccc34)CCO5)CN2C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)C1
• InChI: InChI=1S/C40H50F3N5O9S/c1-22-8-6-7-9-25-20-39(25,35(51)47-58(53,54)38(5)14-15-38)46-32(49)29-19-26(56-33-28-11-10-24-13-17-55-31(24)27(28)12-16-44-33)21-48(29)34(50)30(23(2)18-22)45-36(52)57-37(3,4)40(41,42)43/h7,9-12,16,22-23,25-26,29-30H,6,8,13-15,17-21H2,1-5H3,(H,45,52)(H,46,49)(H,47,51)
• InChIKey: YQRIGPJUORIHSR-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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 123978902) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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 CC1CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nccc4c5c(ccc34)CCO5)CN2C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)C1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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 YQRIGPJUORIHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F3N5O9S/c1-22-8-6-7-9-25-20-39(25,35(51)47-58(53,54)38(5)14-15-38)46-32(49)29-19-26(56-33-28-11-10-24-13-17-55-31(24)27(28)12-16-44-33)21-48(29)34(50)30(23(2)18-22)45-36(52)57-37(3,4)40(41,42)43/h7,9-12,16,22-23,25-26,29-30H,6,8,13-15,17-21H2,1-5H3,(H,45,52)(H,46,49)(H,47,51).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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 833.93 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-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 123978902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).