(3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H57F5N6O10S — CID 123521836

About (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123521836) has the molecular formula C43H57F5N6O10S and a molecular weight of 945.02 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123521836
• Molecular Formula: C43H57F5N6O10S
• Molecular Weight: 945.02 g/mol
• Exact Mass: 944.38
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc4cc(OC(C)C)ccc4nc3C(F)(F)F)CN2C(=O)C1NC(=O)OC(C)(C)C(C)(F)F
• InChI: InChI=1S/C43H57F5N6O10S/c1-23(2)62-27-13-14-29-30(18-27)50-35(33(49-29)43(46,47)48)63-28-19-31-34(55)52-42(37(57)53-65(59,60)40(6)15-16-40)20-26(42)12-10-9-11-24(3)17-25(22-61-8)32(36(56)54(31)21-28)51-38(58)64-39(4,5)41(7,44)45/h10,12-14,18,23-26,28,31-32H,9,11,15-17,19-22H2,1-8H3,(H,51,58)(H,52,55)(H,53,57)
• InChIKey: JHGYEOAYWJPABQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.02
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123521836) is (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc4cc(OC(C)C)ccc4nc3C(F)(F)F)CN2C(=O)C1NC(=O)OC(C)(C)C(C)(F)F.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is JHGYEOAYWJPABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57F5N6O10S/c1-23(2)62-27-13-14-29-30(18-27)50-35(33(49-29)43(46,47)48)63-28-19-31-34(55)52-42(37(57)53-65(59,60)40(6)15-16-40)20-26(42)12-10-9-11-24(3)17-25(22-61-8)32(36(56)54(31)21-28)51-38(58)64-39(4,5)41(7,44)45/h10,12-14,18,23-26,28,31-32H,9,11,15-17,19-22H2,1-8H3,(H,51,58)(H,52,55)(H,53,57).

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 945.02 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) N-[13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[7-propan-2-yloxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123521836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).