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

C43H56FN3O10S — CID 158511456

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

(4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-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 158511456) has the molecular formula C43H56FN3O10S and a molecular weight of 826.00 g/mol. Its IUPAC name is (4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-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: (4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-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: 158511456
• Molecular Formula: C43H56FN3O10S
• Molecular Weight: 826.00 g/mol
• Exact Mass: 825.37
• IUPAC Name: (4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)C[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](CC(=O)OC4(C)CCOCC4)C(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C43H56FN3O10S/c1-27-9-5-6-10-29-22-43(29,40(51)46-58(52,53)42(26-44)13-14-42)23-35(48)34-20-30(56-38-32-12-8-7-11-31(32)36(54-4)24-45-38)25-47(34)39(50)33(28(2)19-27)21-37(49)57-41(3)15-17-55-18-16-41/h6-8,10-12,24,27-30,33-34H,5,9,13-23,25-26H2,1-4H3,(H,46,51)/b10-6-/t27-,28+,29+,30+,33-,34-,43+/m0/s1
• InChIKey: VWKUXRPHLRHSDX-BHYVNCLWSA-N
• XLogP: 5.64
• TPSA: 167.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.00
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-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 (4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 158511456) is (4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-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 (4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-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 (4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1cnc(O[C@@H]2C[C@H]3C(=O)C[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](CC(=O)OC4(C)CCOCC4)C(=O)N3C2)c2ccccc12.

What is the InChIKey of (4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-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 VWKUXRPHLRHSDX-BHYVNCLWSA-N. The full InChI is InChI=1S/C43H56FN3O10S/c1-27-9-5-6-10-29-22-43(29,40(51)46-58(52,53)42(26-44)13-14-42)23-35(48)34-20-30(56-38-32-12-8-7-11-31(32)36(54-4)24-45-38)25-47(34)39(50)33(28(2)19-27)21-37(49)57-41(3)15-17-55-18-16-41/h6-8,10-12,24,27-30,33-34H,5,9,13-23,25-26H2,1-4H3,(H,46,51)/b10-6-/t27-,28+,29+,30+,33-,34-,43+/m0/s1.

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

(4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-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 826.00 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyloxan-4-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-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 158511456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).