[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid

C40H51F4N5O9S — CID 122613920

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid (PubChem CID 122613920) has the molecular formula C40H51F4N5O9S and a molecular weight of 853.93 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid
• PubChem CID: 122613920
• Molecular Formula: C40H51F4N5O9S
• Molecular Weight: 853.93 g/mol
• Exact Mass: 853.33
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(CF)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)CC(F)(F)F)C(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C40H51F4N5O9S/c1-23-10-6-7-11-25-18-39(25,35(52)47-59(55,56)38(22-41)14-15-38)46-32(50)29-17-26(58-33-28-13-9-8-12-27(28)30(57-5)19-45-33)20-48(29)34(51)31(24(2)16-23)49(36(53)54)37(3,4)21-40(42,43)44/h7-9,11-13,19,23-26,29,31H,6,10,14-18,20-22H2,1-5H3,(H,46,50)(H,47,52)(H,53,54)/b11-7-/t23-,24-,25-,26-,29+,31+,39-/m1/s1
• InChIKey: YNYRTAXTOPMCST-BPVWGYCSSA-N
• XLogP: 5.51
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.93
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid (CID 122613920) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid is COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(CF)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)CC(F)(F)F)C(=O)N3C2)c2ccccc12.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid?

The InChIKey is YNYRTAXTOPMCST-BPVWGYCSSA-N. The full InChI is InChI=1S/C40H51F4N5O9S/c1-23-10-6-7-11-25-18-39(25,35(52)47-59(55,56)38(22-41)14-15-38)46-32(50)29-17-26(58-33-28-13-9-8-12-27(28)30(57-5)19-45-33)20-48(29)34(51)31(24(2)16-23)49(36(53)54)37(3,4)21-40(42,43)44/h7-9,11-13,19,23-26,29,31H,6,10,14-18,20-22H2,1-5H3,(H,46,50)(H,47,52)(H,53,54)/b11-7-/t23-,24-,25-,26-,29+,31+,39-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid has a molecular weight of 853.93 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamic acid is sourced from PubChem (CID 122613920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).