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

C37H47F3N6O10S — CID 118599955

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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 118599955) has the molecular formula C37H47F3N6O10S and a molecular weight of 824.88 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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: 118599955
• Molecular Formula: C37H47F3N6O10S
• Molecular Weight: 824.88 g/mol
• Exact Mass: 824.30
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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: CCOc1ccc2nc(C(F)(F)F)c(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](COC)[C@H](NC(=O)O)C(=O)N4C3)nc2c1
• InChI: InChI=1S/C37H47F3N6O10S/c1-5-55-23-10-11-25-26(15-23)42-31(29(41-25)37(38,39)40)56-24-16-27-30(47)44-36(33(49)45-57(52,53)35(3)12-13-35)17-22(36)9-7-6-8-20(2)14-21(19-54-4)28(43-34(50)51)32(48)46(27)18-24/h7,9-11,15,20-22,24,27-28,43H,5-6,8,12-14,16-19H2,1-4H3,(H,44,47)(H,45,49)(H,50,51)/b9-7-/t20-,21+,22-,24-,27+,28+,36-/m1/s1
• InChIKey: FCUNYLGCXWPOEM-OPXGPFQPSA-N
• XLogP: 3.54
• TPSA: 215.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.88
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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 118599955) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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 CCOc1ccc2nc(C(F)(F)F)c(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](COC)[C@H](NC(=O)O)C(=O)N4C3)nc2c1.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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 FCUNYLGCXWPOEM-OPXGPFQPSA-N. The full InChI is InChI=1S/C37H47F3N6O10S/c1-5-55-23-10-11-25-26(15-23)42-31(29(41-25)37(38,39)40)56-24-16-27-30(47)44-36(33(49)45-57(52,53)35(3)12-13-35)17-22(36)9-7-6-8-20(2)14-21(19-54-4)28(43-34(50)51)32(48)46(27)18-24/h7,9-11,15,20-22,24,27-28,43H,5-6,8,12-14,16-19H2,1-4H3,(H,44,47)(H,45,49)(H,50,51)/b9-7-/t20-,21+,22-,24-,27+,28+,36-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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 824.88 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-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 118599955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).