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

C36H46FN5O10S — CID 118416240

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

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,6-dimethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118416240) has the molecular formula C36H46FN5O10S and a molecular weight of 759.85 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,6-dimethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,6-dimethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118416240
• Molecular Formula: C36H46FN5O10S
• Molecular Weight: 759.85 g/mol
• Exact Mass: 759.29
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,6-dimethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: COc1ccc2nc(OC)c(O[C@@H]3C[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](NC(=O)O)C(=O)N4C3)cc2c1
• InChI: InChI=1S/C36H46FN5O10S/c1-20-7-5-6-8-23-17-36(23,33(45)41-53(48,49)35(19-37)11-12-35)40-30(43)27-16-25(18-42(27)32(44)29(21(2)13-20)39-34(46)47)52-28-15-22-14-24(50-3)9-10-26(22)38-31(28)51-4/h6,8-10,14-15,20-21,23,25,27,29,39H,5,7,11-13,16-19H2,1-4H3,(H,40,43)(H,41,45)(H,46,47)/b8-6-/t20-,21-,23-,25-,27+,29+,36-/m1/s1
• InChIKey: NPDGAYFEPGRVTK-SUZQBYOZSA-N
• XLogP: 3.07
• TPSA: 202.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.85
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
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 [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,6-dimethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,6-dimethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118416240) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,6-dimethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

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

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,6-dimethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is COc1ccc2nc(OC)c(O[C@@H]3C[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](NC(=O)O)C(=O)N4C3)cc2c1.

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

The InChIKey is NPDGAYFEPGRVTK-SUZQBYOZSA-N. The full InChI is InChI=1S/C36H46FN5O10S/c1-20-7-5-6-8-23-17-36(23,33(45)41-53(48,49)35(19-37)11-12-35)40-30(43)27-16-25(18-42(27)32(44)29(21(2)13-20)39-34(46)47)52-28-15-22-14-24(50-3)9-10-26(22)38-31(28)51-4/h6,8-10,14-15,20-21,23,25,27,29,39H,5,7,11-13,16-19H2,1-4H3,(H,40,43)(H,41,45)(H,46,47)/b8-6-/t20-,21-,23-,25-,27+,29+,36-/m1/s1.

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

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,6-dimethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 759.85 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,6-dimethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118416240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).