propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C39H50FN3O9S — CID 148878936

About propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 148878936) has the molecular formula C39H50FN3O9S and a molecular weight of 755.91 g/mol. Its IUPAC name is propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 148878936
• Molecular Formula: C39H50FN3O9S
• Molecular Weight: 755.91 g/mol
• Exact Mass: 755.33
• IUPAC Name: propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)C)C(=O)N4C3)nccc2c1
• InChI: InChI=1S/C39H50FN3O9S/c1-23(2)51-34(45)19-31-25(4)16-24(3)8-6-7-9-27-20-38(27,37(47)42-53(48,49)39(40)13-14-39)21-33(44)32-18-29(22-43(32)36(31)46)52-35-30-11-10-28(50-5)17-26(30)12-15-41-35/h7,9-12,15,17,23-25,27,29,31-32H,6,8,13-14,16,18-22H2,1-5H3,(H,42,47)/b9-7-/t24-,25-,27-,29-,31+,32+,38-/m1/s1
• InChIKey: PCQYLAZIZQFXLB-CSDAOIDVSA-N
• XLogP: 5.43
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.91
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
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 propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 148878936) is propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)C)C(=O)N4C3)nccc2c1.

What is the InChIKey of propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is PCQYLAZIZQFXLB-CSDAOIDVSA-N. The full InChI is InChI=1S/C39H50FN3O9S/c1-23(2)51-34(45)19-31-25(4)16-24(3)8-6-7-9-27-20-38(27,37(47)42-53(48,49)39(40)13-14-39)21-33(44)32-18-29(22-43(32)36(31)46)52-35-30-11-10-28(50-5)17-26(30)12-15-41-35/h7,9-12,15,17,23-25,27,29,31-32H,6,8,13-14,16,18-22H2,1-5H3,(H,42,47)/b9-7-/t24-,25-,27-,29-,31+,32+,38-/m1/s1.

What are the key properties of propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 755.91 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 148878936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).