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

C41H54F3N5O9S — CID 118430260

About (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 118430260) has the molecular formula C41H54F3N5O9S and a molecular weight of 849.97 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 118430260
• Molecular Formula: C41H54F3N5O9S
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.36
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(C)(F)F
• InChI: InChI=1S/C41H54F3N5O9S/c1-8-24-17-23(2)11-9-10-12-26-21-41(26,36(52)48-59(54,55)39(5)14-15-39)47-33(50)30-19-27(57-34-28-20-29(42)31(56-7)18-25(28)13-16-45-34)22-49(30)35(51)32(24)46-37(53)58-38(3,4)40(6,43)44/h10,12-13,16,18,20,23-24,26-27,30,32H,8-9,11,14-15,17,19,21-22H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t23-,24-,26-,27-,30+,32+,41-/m1/s1
• InChIKey: VIOXLVSIVXYSJJ-QZUSRDACSA-N
• XLogP: 5.54
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	5.54
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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 118430260) is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(C)(F)F.

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

The InChIKey is VIOXLVSIVXYSJJ-QZUSRDACSA-N. The full InChI is InChI=1S/C41H54F3N5O9S/c1-8-24-17-23(2)11-9-10-12-26-21-41(26,36(52)48-59(54,55)39(5)14-15-39)47-33(50)30-19-27(57-34-28-20-29(42)31(56-7)18-25(28)13-16-45-34)22-49(30)35(51)32(24)46-37(53)58-38(3,4)40(6,43)44/h10,12-13,16,18,20,23-24,26-27,30,32H,8-9,11,14-15,17,19,21-22H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t23-,24-,26-,27-,30+,32+,41-/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 849.97 g/mol, XLogP of 5.54, 10 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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 118430260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).