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

C39H49ClF3N5O9S — CID 118415549

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

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-chloro-7-methoxyquinolin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 118415549) has the molecular formula C39H49ClF3N5O9S and a molecular weight of 856.36 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-chloro-7-methoxyquinolin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-chloro-7-methoxyquinolin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 118415549
• Molecular Formula: C39H49ClF3N5O9S
• Molecular Weight: 856.36 g/mol
• Exact Mass: 855.29
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-chloro-7-methoxyquinolin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: COc1ccc2c(Cl)cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N4C3)nc2c1
• InChI: InChI=1S/C39H49ClF3N5O9S/c1-21-9-7-8-10-23-19-38(23,34(51)46-58(54,55)37(5)13-14-37)45-32(49)29-17-25(57-30-18-27(40)26-12-11-24(56-6)16-28(26)44-30)20-47(29)33(50)31(22(2)15-21)48(35(52)53)36(3,4)39(41,42)43/h8,10-12,16,18,21-23,25,29,31H,7,9,13-15,17,19-20H2,1-6H3,(H,45,49)(H,46,51)(H,52,53)/b10-8-/t21-,22-,23-,25-,29+,31+,38-/m1/s1
• InChIKey: IWKKOQHJLBBNDF-ZBVZDPDESA-N
• XLogP: 5.82
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.36
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-chloro-7-methoxyquinolin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-chloro-7-methoxyquinolin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 118415549) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-chloro-7-methoxyquinolin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

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

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-chloro-7-methoxyquinolin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is COc1ccc2c(Cl)cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N4C3)nc2c1.

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

The InChIKey is IWKKOQHJLBBNDF-ZBVZDPDESA-N. The full InChI is InChI=1S/C39H49ClF3N5O9S/c1-21-9-7-8-10-23-19-38(23,34(51)46-58(54,55)37(5)13-14-37)45-32(49)29-17-25(57-30-18-27(40)26-12-11-24(56-6)16-28(26)44-30)20-47(29)33(50)31(22(2)15-21)48(35(52)53)36(3,4)39(41,42)43/h8,10-12,16,18,21-23,25,29,31H,7,9,13-15,17,19-20H2,1-6H3,(H,45,49)(H,46,51)(H,52,53)/b10-8-/t21-,22-,23-,25-,29+,31+,38-/m1/s1.

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

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-chloro-7-methoxyquinolin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 856.36 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-chloro-7-methoxyquinolin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 118415549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).