(1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H52F3N5O9S — CID 75203095

About (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 75203095) has the molecular formula C40H52F3N5O9S and a molecular weight of 838.96 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 75203095
• Molecular Formula: C40H52F3N5O9S
• Molecular Weight: 838.96 g/mol
• Exact Mass: 838.36
• IUPAC Name: (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: [2H]C([2H])([2H])C1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CC[C@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)F)C(=O)N2C[C@H](Oc4ncc(OC)c5ccc(F)cc45)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C40H52F3N5O9S/c1-7-23-16-22(2)10-8-9-11-24-19-40(24,36(51)47-58(53,54)39(5)14-15-39)46-32(49)29-18-26(56-33-28-17-25(41)12-13-27(28)30(55-6)20-44-33)21-48(29)34(50)31(23)45-37(52)57-38(3,4)35(42)43/h9,11-13,17,20,22-24,26,29,31,35H,7-8,10,14-16,18-19,21H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b11-9-/t22-,23+,24+,26+,29-,31-,40+/m0/s1/i5D3
• InChIKey: CLWUSKRIRTUPKT-AHCPOYCNSA-N
• XLogP: 5.15
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.96
LogP ≤ 5	5.15
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 (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 75203095) is (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is [2H]C([2H])([2H])C1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CC[C@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)F)C(=O)N2C[C@H](Oc4ncc(OC)c5ccc(F)cc45)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is CLWUSKRIRTUPKT-AHCPOYCNSA-N. The full InChI is InChI=1S/C40H52F3N5O9S/c1-7-23-16-22(2)10-8-9-11-24-19-40(24,36(51)47-58(53,54)39(5)14-15-39)46-32(49)29-18-26(56-33-28-17-25(41)12-13-27(28)30(55-6)20-44-33)21-48(29)34(50)31(23)45-37(52)57-38(3,4)35(42)43/h9,11-13,17,20,22-24,26,29,31,35H,7-8,10,14-16,18-19,21H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b11-9-/t22-,23+,24+,26+,29-,31-,40+/m0/s1/i5D3.

What are the key properties of (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 838.96 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 75203095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).