(1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H55F3N6O9S — CID 123149470

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123149470) has the molecular formula C42H55F3N6O9S and a molecular weight of 877.00 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123149470
• Molecular Formula: C42H55F3N6O9S
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.37
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC1CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3ncc(N4CCOCC4)c4ccccc34)CN2C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)C1
• InChI: InChI=1S/C42H55F3N6O9S/c1-25-10-6-7-11-27-22-41(27,37(54)49-61(56,57)40(5)14-15-40)48-34(52)31-21-28(59-35-30-13-9-8-12-29(30)32(23-46-35)50-16-18-58-19-17-50)24-51(31)36(53)33(26(2)20-25)47-38(55)60-39(3,4)42(43,44)45/h7-9,11-13,23,25-28,31,33H,6,10,14-22,24H2,1-5H3,(H,47,55)(H,48,52)(H,49,54)
• InChIKey: UAVKBDZKSASUKQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.00
LogP ≤ 5	4.74
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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123149470) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC1CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3ncc(N4CCOCC4)c4ccccc34)CN2C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)C1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is UAVKBDZKSASUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55F3N6O9S/c1-25-10-6-7-11-27-22-41(27,37(54)49-61(56,57)40(5)14-15-40)48-34(52)31-21-28(59-35-30-13-9-8-12-29(30)32(23-46-35)50-16-18-58-19-17-50)24-51(31)36(53)33(26(2)20-25)47-38(55)60-39(3,4)42(43,44)45/h7-9,11-13,23,25-28,31,33H,6,10,14-22,24H2,1-5H3,(H,47,55)(H,48,52)(H,49,54).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 877.00 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123149470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).