[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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

C41H54F4N6O9S — CID 122614466

About [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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 122614466) has the molecular formula C41H54F4N6O9S and a molecular weight of 882.97 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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: 122614466
• Molecular Formula: C41H54F4N6O9S
• Molecular Weight: 882.97 g/mol
• Exact Mass: 882.36
• IUPAC Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N4C3)nc(N(C)C)cc2c1
• InChI: InChI=1S/C41H54F4N6O9S/c1-23-10-8-9-11-26-20-40(26,36(54)48-61(57,58)39(22-42)14-15-39)47-33(52)30-19-28(60-34-29-13-12-27(59-7)17-25(29)18-31(46-34)49(5)6)21-50(30)35(53)32(24(2)16-23)51(37(55)56)38(3,4)41(43,44)45/h9,11-13,17-18,23-24,26,28,30,32H,8,10,14-16,19-22H2,1-7H3,(H,47,52)(H,48,54)(H,55,56)/b11-9-/t23-,24+,26+,28+,30-,32-,40+/m0/s1
• InChIKey: ABBZYJXCQMMMOW-DMMUAPPSSA-N
• XLogP: 5.18
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.97
LogP ≤ 5	5.18
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-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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 122614466) is [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N4C3)nc(N(C)C)cc2c1.

What is the InChIKey of [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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 ABBZYJXCQMMMOW-DMMUAPPSSA-N. The full InChI is InChI=1S/C41H54F4N6O9S/c1-23-10-8-9-11-26-20-40(26,36(54)48-61(57,58)39(22-42)14-15-39)47-33(52)30-19-28(60-34-29-13-12-27(59-7)17-25(29)18-31(46-34)49(5)6)21-50(30)35(53)32(24(2)16-23)51(37(55)56)38(3,4)41(43,44)45/h9,11-13,17-18,23-24,26,28,30,32H,8,10,14-16,19-22H2,1-7H3,(H,47,52)(H,48,54)(H,55,56)/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-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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 882.97 g/mol, XLogP of 5.18, 10 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-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-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 122614466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).