(1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H47F3N6O9S — CID 162620299

About (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 162620299) has the molecular formula C38H47F3N6O9S and a molecular weight of 820.89 g/mol. Its IUPAC name is (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-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: (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 162620299
• Molecular Formula: C38H47F3N6O9S
• Molecular Weight: 820.89 g/mol
• Exact Mass: 820.31
• IUPAC Name: (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2nc(C(F)(F)F)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC5(C)CCC5)C(=O)N4C3)nc2c1
• InChI: InChI=1S/C38H47F3N6O9S/c1-35(14-9-15-35)56-34(51)44-26-11-8-6-4-5-7-10-22-20-37(22,33(50)46-57(52,53)36(2)16-17-36)45-30(48)28-19-24(21-47(28)32(26)49)55-31-29(38(39,40)41)42-25-13-12-23(54-3)18-27(25)43-31/h7,10,12-13,18,22,24,26,28H,4-6,8-9,11,14-17,19-21H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b10-7-/t22?,24-,26+,28+,37-/m1/s1
• InChIKey: DYSMBLUDYLVLOY-QXJVUKLASA-N
• XLogP: 4.44
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.89
LogP ≤ 5	4.44
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 (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-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 (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 162620299) is (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-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 (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-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 (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2nc(C(F)(F)F)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC5(C)CCC5)C(=O)N4C3)nc2c1.

What is the InChIKey of (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is DYSMBLUDYLVLOY-QXJVUKLASA-N. The full InChI is InChI=1S/C38H47F3N6O9S/c1-35(14-9-15-35)56-34(51)44-26-11-8-6-4-5-7-10-22-20-37(22,33(50)46-57(52,53)36(2)16-17-36)45-30(48)28-19-24(21-47(28)32(26)49)55-31-29(38(39,40)41)42-25-13-12-23(54-3)18-27(25)43-31/h7,10,12-13,18,22,24,26,28H,4-6,8-9,11,14-17,19-21H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b10-7-/t22?,24-,26+,28+,37-/m1/s1.

What are the key properties of (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-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 820.89 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-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 162620299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).