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

C40H52F3N5O9S — CID 118429976

About (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 118429976) has the molecular formula C40H52F3N5O9S and a molecular weight of 835.94 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 118429976
• Molecular Formula: C40H52F3N5O9S
• Molecular Weight: 835.94 g/mol
• Exact Mass: 835.34
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cc2ccccc2c(O[C@@H]2C[C@H]3C(=O)N[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(NC(=O)OC(C)(C)C(C)(F)F)C(=O)N3C2)n1
• InChI: InChI=1S/C40H52F3N5O9S/c1-23-11-7-9-13-26-20-40(26,35(51)47-58(53,54)39(22-41)15-16-39)46-32(49)29-19-27(56-33-28-14-10-8-12-25(28)18-30(44-33)55-6)21-48(29)34(50)31(24(2)17-23)45-36(52)57-37(3,4)38(5,42)43/h8-10,12-14,18,23-24,26-27,29,31H,7,11,15-17,19-22H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b13-9-/t23-,24-,26-,27-,29+,31?,40-/m1/s1
• InChIKey: WPGAVMGHJYDARV-MSEFZJEZSA-N
• XLogP: 4.96
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	835.94
LogP ≤ 5	4.96
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,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 118429976) is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cc2ccccc2c(O[C@@H]2C[C@H]3C(=O)N[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(NC(=O)OC(C)(C)C(C)(F)F)C(=O)N3C2)n1.

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

The InChIKey is WPGAVMGHJYDARV-MSEFZJEZSA-N. The full InChI is InChI=1S/C40H52F3N5O9S/c1-23-11-7-9-13-26-20-40(26,35(51)47-58(53,54)39(22-41)15-16-39)46-32(49)29-19-27(56-33-28-14-10-8-12-25(28)18-30(44-33)55-6)21-48(29)34(50)31(24(2)17-23)45-36(52)57-37(3,4)38(5,42)43/h8-10,12-14,18,23-24,26-27,29,31H,7,11,15-17,19-22H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b13-9-/t23-,24-,26-,27-,29+,31?,40-/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 835.94 g/mol, XLogP of 4.96, 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,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(3-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 118429976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).