tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate

C40H53F3N6O10S — CID 118430031

About tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate (PubChem CID 118430031) has the molecular formula C40H53F3N6O10S and a molecular weight of 866.96 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate
• PubChem CID: 118430031
• Molecular Formula: C40H53F3N6O10S
• Molecular Weight: 866.96 g/mol
• Exact Mass: 866.35
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate
• SMILES: COc1cc2nc(C(F)(F)F)c(OC)nc2cc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C40H53F3N6O10S/c1-21-11-9-10-12-23-19-39(23,35(52)48-60(54,55)38(6)13-14-38)47-32(50)27-16-24(20-49(27)34(51)30(22(2)15-21)46-36(53)59-37(3,4)5)58-29-18-26-25(17-28(29)56-7)44-31(40(41,42)43)33(45-26)57-8/h10,12,17-18,21-24,27,30H,9,11,13-16,19-20H2,1-8H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t21-,22-,23-,24-,27+,30+,39-/m1/s1
• InChIKey: RQZLKMNIOGFFGX-KNGNDGIISA-N
• XLogP: 4.79
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.96
LogP ≤ 5	4.79
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 tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate (CID 118430031) is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate is COc1cc2nc(C(F)(F)F)c(OC)nc2cc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate?

The InChIKey is RQZLKMNIOGFFGX-KNGNDGIISA-N. The full InChI is InChI=1S/C40H53F3N6O10S/c1-21-11-9-10-12-23-19-39(23,35(52)48-60(54,55)38(6)13-14-38)47-32(50)27-16-24(20-49(27)34(51)30(22(2)15-21)46-36(53)59-37(3,4)5)58-29-18-26-25(17-28(29)56-7)44-31(40(41,42)43)33(45-26)57-8/h10,12,17-18,21-24,27,30H,9,11,13-16,19-20H2,1-8H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t21-,22-,23-,24-,27+,30+,39-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate has a molecular weight of 866.96 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3,7-dimethoxy-2-(trifluoromethyl)quinoxalin-6-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]carbamate is sourced from PubChem (CID 118430031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).