(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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

C41H53F4N5O9S — CID 123562848

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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 123562848) has the molecular formula C41H53F4N5O9S and a molecular weight of 867.96 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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: 123562848
• Molecular Formula: C41H53F4N5O9S
• Molecular Weight: 867.96 g/mol
• Exact Mass: 867.35
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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: CCOc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4C=CCC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2cc(F)ccc12
• InChI: InChI=1S/C41H53F4N5O9S/c1-7-24-17-23(3)11-9-10-12-25-20-40(25,36(53)49-60(55,56)39(6)15-16-39)48-33(51)30-19-27(58-34-29-18-26(42)13-14-28(29)31(21-46-34)57-8-2)22-50(30)35(52)32(24)47-37(54)59-38(4,5)41(43,44)45/h10,12-14,18,21,23-25,27,30,32H,7-9,11,15-17,19-20,22H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t23-,24-,25-,27-,30+,32+,40-/m1/s1
• InChIKey: DMVJCGOZHJMYDH-UHTABSMGSA-N
• XLogP: 5.83
• 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	867.96
LogP ≤ 5	5.83
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-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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 123562848) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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 CCOc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4C=CCC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2cc(F)ccc12.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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 DMVJCGOZHJMYDH-UHTABSMGSA-N. The full InChI is InChI=1S/C41H53F4N5O9S/c1-7-24-17-23(3)11-9-10-12-25-20-40(25,36(53)49-60(55,56)39(6)15-16-39)48-33(51)30-19-27(58-34-29-18-26(42)13-14-28(29)31(21-46-34)57-8-2)22-50(30)35(52)32(24)47-37(54)59-38(4,5)41(43,44)45/h10,12-14,18,21,23-25,27,30,32H,7-9,11,15-17,19-20,22H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t23-,24-,25-,27-,30+,32+,40-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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 867.96 g/mol, XLogP of 5.83, 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-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-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 123562848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).