[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C47H59F3N6O10S — CID 118415773

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 118415773) has the molecular formula C47H59F3N6O10S and a molecular weight of 957.08 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 118415773
• Molecular Formula: C47H59F3N6O10S
• Molecular Weight: 957.08 g/mol
• Exact Mass: 956.40
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: COc1ccc2nc(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](C)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N4C3)c(-c3ccc(OC(C)C)cc3)nc2c1
• InChI: InChI=1S/C47H59F3N6O10S/c1-26(2)65-31-15-13-29(14-16-31)37-40(52-34-18-17-32(64-8)22-35(34)51-37)66-33-23-36-39(57)53-46(42(59)54-67(62,63)45(7)19-20-45)24-30(46)12-10-9-11-27(3)21-28(4)38(41(58)55(36)25-33)56(43(60)61)44(5,6)47(48,49)50/h10,12-18,22,26-28,30,33,36,38H,9,11,19-21,23-25H2,1-8H3,(H,53,57)(H,54,59)(H,60,61)/b12-10-/t27-,28-,30-,33-,36+,38+,46-/m1/s1
• InChIKey: ISARAINXHNBRHS-LFIBLWBFSA-N
• XLogP: 7.02
• TPSA: 206.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.08
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
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-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 118415773) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is COc1ccc2nc(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](C)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N4C3)c(-c3ccc(OC(C)C)cc3)nc2c1.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is ISARAINXHNBRHS-LFIBLWBFSA-N. The full InChI is InChI=1S/C47H59F3N6O10S/c1-26(2)65-31-15-13-29(14-16-31)37-40(52-34-18-17-32(64-8)22-35(34)51-37)66-33-23-36-39(57)53-46(42(59)54-67(62,63)45(7)19-20-45)24-30(46)12-10-9-11-27(3)21-28(4)38(41(58)55(36)25-33)56(43(60)61)44(5,6)47(48,49)50/h10,12-18,22,26-28,30,33,36,38H,9,11,19-21,23-25H2,1-8H3,(H,53,57)(H,54,59)(H,60,61)/b12-10-/t27-,28-,30-,33-,36+,38+,46-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 957.08 g/mol, XLogP of 7.02, 11 rotatable bonds, 3 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-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 118415773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).