3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate

C36H49FN6O9S — CID 11973542

About 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate

3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate (PubChem CID 11973542) has the molecular formula C36H49FN6O9S and a molecular weight of 760.89 g/mol. Its IUPAC name is 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate.

Molecular Properties

• Compound Name: 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate
• PubChem CID: 11973542
• Molecular Formula: C36H49FN6O9S
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.33
• IUPAC Name: 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate
• SMILES: CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@@H]4/C=C\CCCC[C@H](NC(=O)OCCCF)CC(=O)N3C2)c2cccc(C)c2n1
• InChI: InChI=1S/C36H49FN6O9S/c1-5-50-30-20-29(27-15-10-12-23(2)32(27)39-30)52-26-19-28-33(45)40-36(34(46)41-53(48,49)42(3)4)21-24(36)13-8-6-7-9-14-25(18-31(44)43(28)22-26)38-35(47)51-17-11-16-37/h8,10,12-13,15,20,24-26,28H,5-7,9,11,14,16-19,21-22H2,1-4H3,(H,38,47)(H,40,45)(H,41,46)/b13-8-/t24-,25-,26+,28-,36+/m0/s1
• InChIKey: JSNFDVYJGQRVCJ-XEJHEHESSA-N
• XLogP: 3.06
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate?

The IUPAC name of 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate (CID 11973542) is 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate.

What is the SMILES notation for 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate?

The canonical SMILES for 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate is CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@@H]4/C=C\CCCC[C@H](NC(=O)OCCCF)CC(=O)N3C2)c2cccc(C)c2n1.

What is the InChIKey of 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate?

The InChIKey is JSNFDVYJGQRVCJ-XEJHEHESSA-N. The full InChI is InChI=1S/C36H49FN6O9S/c1-5-50-30-20-29(27-15-10-12-23(2)32(27)39-30)52-26-19-28-33(45)40-36(34(46)41-53(48,49)42(3)4)21-24(36)13-8-6-7-9-14-25(18-31(44)43(28)22-26)38-35(47)51-17-11-16-37/h8,10,12-13,15,20,24-26,28H,5-7,9,11,14,16-19,21-22H2,1-4H3,(H,38,47)(H,40,45)(H,41,46)/b13-8-/t24-,25-,26+,28-,36+/m0/s1.

What are the key properties of 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate?

3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate has a molecular weight of 760.89 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate is sourced from PubChem (CID 11973542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).