[3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H52F3N5O11S — CID 123852760

About [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

[3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-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 123852760) has the molecular formula C41H52F3N5O11S and a molecular weight of 879.95 g/mol. Its IUPAC name is [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-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: [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-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: 123852760
• Molecular Formula: C41H52F3N5O11S
• Molecular Weight: 879.95 g/mol
• Exact Mass: 879.33
• IUPAC Name: [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)C1NC(=O)OC1(C(F)(F)F)COC1
• InChI: InChI=1S/C41H52F3N5O11S/c1-6-24-15-23(2)9-7-8-10-26-19-40(26,36(52)48-61(54,55)38(3)13-14-38)47-33(50)30-18-28(59-34-29-12-11-27(56-4)16-25(29)17-31(45-34)57-5)20-49(30)35(51)32(24)46-37(53)60-39(21-58-22-39)41(42,43)44/h8,10-12,16-17,23-24,26,28,30,32H,6-7,9,13-15,18-22H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: TZMQHLAJPGORRU-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 200.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.95
LogP ≤ 5	4.30
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 [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-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 [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123852760) is [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-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 [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-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 [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)C1NC(=O)OC1(C(F)(F)F)COC1.

What is the InChIKey of [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-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 TZMQHLAJPGORRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F3N5O11S/c1-6-24-15-23(2)9-7-8-10-26-19-40(26,36(52)48-61(54,55)38(3)13-14-38)47-33(50)30-18-28(59-34-29-12-11-27(56-4)16-25(29)17-31(45-34)57-5)20-49(30)35(51)32(24)46-37(53)60-39(21-58-22-39)41(42,43)44/h8,10-12,16-17,23-24,26,28,30,32H,6-7,9,13-15,18-22H2,1-5H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

[3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-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 879.95 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-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 123852760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).