butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C41H54F3N5O9S — CID 118416221

About butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118416221) has the molecular formula C41H54F3N5O9S and a molecular weight of 849.97 g/mol. Its IUPAC name is butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118416221
• Molecular Formula: C41H54F3N5O9S
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.36
• IUPAC Name: butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: CCOc1ccc2c(O[C@]3(C)C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)CC)C(=O)N4C3(F)F)nccc2c1
• InChI: InChI=1S/C41H54F3N5O9S/c1-7-26(5)48(37(53)54)32-25(4)19-24(3)11-9-10-12-28-21-40(28,36(52)47-59(55,56)39(23-42)16-17-39)46-33(50)31-22-38(6,41(43,44)49(31)35(32)51)58-34-30-14-13-29(57-8-2)20-27(30)15-18-45-34/h10,12-15,18,20,24-26,28,31-32H,7-9,11,16-17,19,21-23H2,1-6H3,(H,46,50)(H,47,52)(H,53,54)/b12-10-/t24-,25+,26?,28+,31-,32-,38+,40+/m0/s1
• InChIKey: AAWUCEWQKLIOGV-UWQUPOHASA-N
• XLogP: 5.95
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118416221) is butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CCOc1ccc2c(O[C@]3(C)C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)CC)C(=O)N4C3(F)F)nccc2c1.

What is the InChIKey of butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is AAWUCEWQKLIOGV-UWQUPOHASA-N. The full InChI is InChI=1S/C41H54F3N5O9S/c1-7-26(5)48(37(53)54)32-25(4)19-24(3)11-9-10-12-28-21-40(28,36(52)47-59(55,56)39(23-42)16-17-39)46-33(50)31-22-38(6,41(43,44)49(31)35(32)51)58-34-30-14-13-29(57-8-2)20-27(30)15-18-45-34/h10,12-15,18,20,24-26,28,31-32H,7-9,11,16-17,19,21-23H2,1-6H3,(H,46,50)(H,47,52)(H,53,54)/b12-10-/t24-,25+,26?,28+,31-,32-,38+,40+/m0/s1.

What are the key properties of butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 849.97 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118416221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).