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

C41H53F4N5O10S — CID 123430344

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123430344) 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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123430344
• 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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cc2ccnc(OCC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(CF)CC6)CC5C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1OC
• InChI: InChI=1S/C41H53F4N5O10S/c1-23-9-7-8-10-27-19-40(27,36(53)49-61(55,56)39(22-42)12-13-39)48-33(51)29-16-25(21-59-34-28-18-31(58-6)30(57-5)17-26(28)11-14-46-34)20-50(29)35(52)32(24(2)15-23)47-37(54)60-38(3,4)41(43,44)45/h8,10-11,14,17-18,23-25,27,29,32H,7,9,12-13,15-16,19-22H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)
• InChIKey: HODBHFZJLYSCAF-UHFFFAOYSA-N
• XLogP: 5.12
• 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	5.12
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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123430344) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cc2ccnc(OCC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(CF)CC6)CC5C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1OC.

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

The InChIKey is HODBHFZJLYSCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F4N5O10S/c1-23-9-7-8-10-27-19-40(27,36(53)49-61(55,56)39(22-42)12-13-39)48-33(51)29-16-25(21-59-34-28-18-31(58-6)30(57-5)17-26(28)11-14-46-34)20-50(29)35(52)32(24(2)15-23)47-37(54)60-38(3,4)41(43,44)45/h8,10-11,14,17-18,23-25,27,29,32H,7,9,12-13,15-16,19-22H2,1-6H3,(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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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 5.12, 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-[(6,7-dimethoxyisoquinolin-1-yl)oxymethyl]-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123430344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).