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

C42H56F3N5O9S — CID 75202848

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

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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 75202848) has the molecular formula C42H56F3N5O9S and a molecular weight of 867.02 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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: (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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: 75202848
• Molecular Formula: C42H56F3N5O9S
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.39
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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(C)(F)F)C(=O)N2C[C@H](Oc4nccc5cc(OCC)c(F)cc45)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C42H56F3N5O9S/c1-8-25-18-24(3)12-10-11-13-27-22-42(27,37(53)49-60(55,56)40(6)15-16-40)48-34(51)31-20-28(58-35-29-21-30(43)32(57-9-2)19-26(29)14-17-46-35)23-50(31)36(52)33(25)47-38(54)59-39(4,5)41(7,44)45/h11,13-14,17,19,21,24-25,27-28,31,33H,8-10,12,15-16,18,20,22-23H2,1-7H3,(H,47,54)(H,48,51)(H,49,53)/b13-11-/t24-,25-,27-,28-,31+,33+,42-/m1/s1/i6D3
• InChIKey: SIXAOJBVQMPPOH-PVXXJUQTSA-N
• XLogP: 5.93
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	5.93
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 (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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 (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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 75202848) is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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 (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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 (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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(C)(F)F)C(=O)N2C[C@H](Oc4nccc5cc(OCC)c(F)cc45)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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 SIXAOJBVQMPPOH-PVXXJUQTSA-N. The full InChI is InChI=1S/C42H56F3N5O9S/c1-8-25-18-24(3)12-10-11-13-27-22-42(27,37(53)49-60(55,56)40(6)15-16-40)48-34(51)31-20-28(58-35-29-21-30(43)32(57-9-2)19-26(29)14-17-46-35)23-50(31)36(52)33(25)47-38(54)59-39(4,5)41(7,44)45/h11,13-14,17,19,21,24-25,27-28,31,33H,8-10,12,15-16,18,20,22-23H2,1-7H3,(H,47,54)(H,48,51)(H,49,53)/b13-11-/t24-,25-,27-,28-,31+,33+,42-/m1/s1/i6D3.

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

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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 867.02 g/mol, XLogP of 5.93, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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 75202848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).