[(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C41H53F4N5O10S — CID 118416144

About [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 118416144) has the molecular formula C41H53F4N5O10S and a molecular weight of 883.96 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 118416144
• Molecular Formula: C41H53F4N5O10S
• Molecular Weight: 883.96 g/mol
• Exact Mass: 883.34
• IUPAC Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)[C@H]1N(C(=O)O)C(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)48-61(56,57)39(22-42)14-15-39)47-33(51)30-19-28(60-34-29-13-12-27(58-5)17-25(29)18-31(46-34)59-6)21-49(30)35(52)32(24)50(37(54)55)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,47,51)(H,48,53)(H,54,55)/b11-9-/t23-,24+,26+,28+,30-,32-,40+/m0/s1
• InChIKey: LODFPGQOVPRANR-DMMUAPPSSA-N
• XLogP: 5.52
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.96
LogP ≤ 5	5.52
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 [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 118416144) is [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)[C@H]1N(C(=O)O)C(C)(C)C(F)(F)F.

What is the InChIKey of [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is LODFPGQOVPRANR-DMMUAPPSSA-N. The full InChI is InChI=1S/C41H53F4N5O10S/c1-7-24-16-23(2)10-8-9-11-26-20-40(26,36(53)48-61(56,57)39(22-42)14-15-39)47-33(51)30-19-28(60-34-29-13-12-27(58-5)17-25(29)18-31(46-34)59-6)21-49(30)35(52)32(24)50(37(54)55)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,47,51)(H,48,53)(H,54,55)/b11-9-/t23-,24+,26+,28+,30-,32-,40+/m0/s1.

What are the key properties of [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 883.96 g/mol, XLogP of 5.52, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11S,13R,14S,18R)-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 118416144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).