butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C41H54F3N5O9S — CID 118415799

About butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118415799) 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)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118415799
• 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)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: CCC(C)N(C(=O)O)[C@@H]1C(=O)N2[C@@H](C[C@@](C)(Oc3ncc(OC)c4ccc(F)cc34)C2(F)F)C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@H](C)C[C@H]1CC
• InChI: InChI=1S/C41H54F3N5O9S/c1-8-24(4)48(37(53)54)32-25(9-2)18-23(3)12-10-11-13-26-20-40(26,36(52)47-59(55,56)38(5)16-17-38)46-33(50)30-21-39(6,41(43,44)49(30)35(32)51)58-34-29-19-27(42)14-15-28(29)31(57-7)22-45-34/h11,13-15,19,22-26,30,32H,8-10,12,16-18,20-21H2,1-7H3,(H,46,50)(H,47,52)(H,53,54)/b13-11-/t23-,24?,25+,26+,30-,32-,39+,40+/m0/s1
• InChIKey: YACFHCGIOFMBMN-LEHQZMPCSA-N
• XLogP: 6.14
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	6.14
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)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118415799) is butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CCC(C)N(C(=O)O)[C@@H]1C(=O)N2[C@@H](C[C@@](C)(Oc3ncc(OC)c4ccc(F)cc34)C2(F)F)C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@H](C)C[C@H]1CC.

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

The InChIKey is YACFHCGIOFMBMN-LEHQZMPCSA-N. The full InChI is InChI=1S/C41H54F3N5O9S/c1-8-24(4)48(37(53)54)32-25(9-2)18-23(3)12-10-11-13-26-20-40(26,36(52)47-59(55,56)38(5)16-17-38)46-33(50)30-21-39(6,41(43,44)49(30)35(32)51)58-34-29-19-27(42)14-15-28(29)31(57-7)22-45-34/h11,13-15,19,22-26,30,32H,8-10,12,16-18,20-21H2,1-7H3,(H,46,50)(H,47,52)(H,53,54)/b13-11-/t23-,24?,25+,26+,30-,32-,39+,40+/m0/s1.

What are the key properties of butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 6.14, 10 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)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118415799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).