(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C43H57F2N3O9S — CID 162131939

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

(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 162131939) has the molecular formula C43H57F2N3O9S and a molecular weight of 832.02 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 162131939
• Molecular Formula: C43H57F2N3O9S
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.39
• IUPAC Name: (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: [2H]C([2H])(C)C1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5ncc(OC)c6ccccc56)CN4C(=O)[C@@H](CC(=O)OC(C)(C)C(F)F)[C@H](CC)C[C@H](C)CC/C=C\[C@@H]2C3)CC1
• InChI: InChI=1S/C43H57F2N3O9S/c1-7-27-19-26(3)13-9-10-14-28-22-43(28,40(52)47-58(53,54)42(8-2)17-18-42)23-34(49)33-20-29(56-37-31-16-12-11-15-30(31)35(55-6)24-46-37)25-48(33)38(51)32(27)21-36(50)57-41(4,5)39(44)45/h10-12,14-16,24,26-29,32-33,39H,7-9,13,17-23,25H2,1-6H3,(H,47,52)/b14-10-/t26-,27-,28-,29-,32+,33+,43-/m1/s1/i8D2
• InChIKey: ZITUWLAHFBNDSM-CJGJNNAKSA-N
• XLogP: 6.94
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	6.94
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 (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 162131939) is (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

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

The canonical SMILES for (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is [2H]C([2H])(C)C1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5ncc(OC)c6ccccc56)CN4C(=O)[C@@H](CC(=O)OC(C)(C)C(F)F)[C@H](CC)C[C@H](C)CC/C=C\[C@@H]2C3)CC1.

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

The InChIKey is ZITUWLAHFBNDSM-CJGJNNAKSA-N. The full InChI is InChI=1S/C43H57F2N3O9S/c1-7-27-19-26(3)13-9-10-14-28-22-43(28,40(52)47-58(53,54)42(8-2)17-18-42)23-34(49)33-20-29(56-37-31-16-12-11-15-30(31)35(55-6)24-46-37)25-48(33)38(51)32(27)21-36(50)57-41(4,5)39(44)45/h10-12,14-16,24,26-29,32-33,39H,7-9,13,17-23,25H2,1-6H3,(H,47,52)/b14-10-/t26-,27-,28-,29-,32+,33+,43-/m1/s1/i8D2.

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

(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 832.02 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(1,1-dideuterioethyl)cyclopropyl]sulfonylcarbamoyl]-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 162131939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).