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

C41H53F4N5O10S — CID 123862244

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-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-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123862244) has the molecular formula C41H53F4N5O10S and a molecular weight of 883.96 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-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-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123862244
• Molecular Formula: C41H53F4N5O10S
• Molecular Weight: 883.96 g/mol
• Exact Mass: 883.34
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-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(CF)CC2)NC(=O)C2CC(Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C41H53F4N5O10S/c1-7-24-16-23(2)10-8-9-11-26-20-40(26,36(53)49-61(55,56)39(22-42)14-15-39)48-33(51)30-19-28(59-34-29-13-12-27(57-5)17-25(29)18-31(46-34)58-6)21-50(30)35(52)32(24)47-37(54)60-38(3,4)41(43,44)45/h9,11-13,17-18,23-24,26,28,30,32H,7-8,10,14-16,19-22H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)
• InChIKey: PHRIKMQHZFXIMH-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.96
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-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-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123862244) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-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-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-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-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-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(CF)CC2)NC(=O)C2CC(Oc3nc(OC)cc4cc(OC)ccc34)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-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is PHRIKMQHZFXIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F4N5O10S/c1-7-24-16-23(2)10-8-9-11-26-20-40(26,36(53)49-61(55,56)39(22-42)14-15-39)48-33(51)30-19-28(59-34-29-13-12-27(57-5)17-25(29)18-31(46-34)58-6)21-50(30)35(52)32(24)47-37(54)60-38(3,4)41(43,44)45/h9,11-13,17-18,23-24,26,28,30,32H,7-8,10,14-16,19-22H2,1-6H3,(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-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-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-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 883.96 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123862244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).