(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H52F3N5O10S — CID 71140886

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71140886) has the molecular formula C40H52F3N5O10S and a molecular weight of 851.94 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 71140886
• Molecular Formula: C40H52F3N5O10S
• Molecular Weight: 851.94 g/mol
• Exact Mass: 851.34
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(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\[C@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)ncc(OC)c2c1
• InChI: InChI=1S/C40H52F3N5O10S/c1-22-9-8-10-23(2)31(45-36(52)58-37(3,4)40(41,42)43)34(50)48-21-26(57-33-27-14-13-25(55-6)17-28(27)30(56-7)20-44-33)18-29(48)32(49)46-39(19-24(39)12-11-22)35(51)47-59(53,54)38(5)15-16-38/h11-14,17,20,22-24,26,29,31H,8-10,15-16,18-19,21H2,1-7H3,(H,45,52)(H,46,49)(H,47,51)/b12-11-/t22-,23-,24-,26-,29+,31+,39-/m1/s1
• InChIKey: NFBMIBKXEVCFTQ-GRHDWXIZSA-N
• XLogP: 4.92
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.94
LogP ≤ 5	4.92
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-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71140886) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(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\[C@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)ncc(OC)c2c1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 NFBMIBKXEVCFTQ-GRHDWXIZSA-N. The full InChI is InChI=1S/C40H52F3N5O10S/c1-22-9-8-10-23(2)31(45-36(52)58-37(3,4)40(41,42)43)34(50)48-21-26(57-33-27-14-13-25(55-6)17-28(27)30(56-7)20-44-33)18-29(48)32(49)46-39(19-24(39)12-11-22)35(51)47-59(53,54)38(5)15-16-38/h11-14,17,20,22-24,26,29,31H,8-10,15-16,18-19,21H2,1-7H3,(H,45,52)(H,46,49)(H,47,51)/b12-11-/t22-,23-,24-,26-,29+,31+,39-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 851.94 g/mol, XLogP of 4.92, 9 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-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 71140886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).