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

C36H47FN6O9S — CID 122698557

About [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 122698557) has the molecular formula C36H47FN6O9S and a molecular weight of 758.87 g/mol. Its IUPAC name is [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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: [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 122698557
• Molecular Formula: C36H47FN6O9S
• Molecular Weight: 758.87 g/mol
• Exact Mass: 758.31
• IUPAC Name: [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\C2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)c(F)cc4nc3C)CN2C(=O)[C@H]1NC(=O)O
• InChI: InChI=1S/C36H47FN6O9S/c1-6-21-13-19(2)9-7-8-10-22-17-36(22,33(46)42-53(49,50)35(4)11-12-35)41-30(44)27-14-23(18-43(27)32(45)29(21)40-34(47)48)52-31-20(3)38-25-15-24(37)28(51-5)16-26(25)39-31/h8,10,15-16,19,21-23,27,29,40H,6-7,9,11-14,17-18H2,1-5H3,(H,41,44)(H,42,46)(H,47,48)/b10-8-/t19-,21-,22?,23-,27+,29+,36?/m1/s1
• InChIKey: QRTNBWGXKDZKDX-JEBPVDFGSA-N
• XLogP: 3.35
• TPSA: 206.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.87
LogP ≤ 5	3.35
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,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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 [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 122698557) is [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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 [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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 [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CC[C@@H]1C[C@H](C)CC/C=C\C2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)c(F)cc4nc3C)CN2C(=O)[C@H]1NC(=O)O.

What is the InChIKey of [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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 QRTNBWGXKDZKDX-JEBPVDFGSA-N. The full InChI is InChI=1S/C36H47FN6O9S/c1-6-21-13-19(2)9-7-8-10-22-17-36(22,33(46)42-53(49,50)35(4)11-12-35)41-30(44)27-14-23(18-43(27)32(45)29(21)40-34(47)48)52-31-20(3)38-25-15-24(37)28(51-5)16-26(25)39-31/h8,10,15-16,19,21-23,27,29,40H,6-7,9,11-14,17-18H2,1-5H3,(H,41,44)(H,42,46)(H,47,48)/b10-8-/t19-,21-,22?,23-,27+,29+,36?/m1/s1.

What are the key properties of [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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 758.87 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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 122698557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).