(1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate

C40H50F5N5O9S — CID 123747585

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate (PubChem CID 123747585) has the molecular formula C40H50F5N5O9S and a molecular weight of 871.92 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate
• PubChem CID: 123747585
• Molecular Formula: C40H50F5N5O9S
• Molecular Weight: 871.92 g/mol
• Exact Mass: 871.32
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate
• SMILES: COc1cc(F)cc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(CF)CC6)CC5C=CCCC(C)CC(C)C(CNC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)nccc12
• InChI: InChI=1S/C40H50F5N5O9S/c1-22-8-6-7-9-24-18-39(24,35(53)49-60(55,56)38(21-41)11-12-38)48-32(51)30-17-26(58-33-28-15-25(42)16-31(57-5)27(28)10-13-46-33)20-50(30)34(52)29(23(2)14-22)19-47-36(54)59-37(3,4)40(43,44)45/h7,9-10,13,15-16,22-24,26,29-30H,6,8,11-12,14,17-21H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)
• InChIKey: UNOBBFRLQHYRQE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.92
LogP ≤ 5	5.25
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-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate (CID 123747585) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate is COc1cc(F)cc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(CF)CC6)CC5C=CCCC(C)CC(C)C(CNC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)nccc12.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate?

The InChIKey is UNOBBFRLQHYRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F5N5O9S/c1-22-8-6-7-9-24-18-39(24,35(53)49-60(55,56)38(21-41)11-12-38)48-32(51)30-17-26(58-33-28-15-25(42)16-31(57-5)27(28)10-13-46-33)20-50(30)34(52)29(23(2)14-22)19-47-36(54)59-37(3,4)40(43,44)45/h7,9-10,13,15-16,22-24,26,29-30H,6,8,11-12,14,17-21H2,1-5H3,(H,47,54)(H,48,51)(H,49,53).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate has a molecular weight of 871.92 g/mol, XLogP of 5.25, 10 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-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]carbamate is sourced from PubChem (CID 123747585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).