(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C49H60F3N3O10S — CID 146836107

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 146836107) has the molecular formula C49H60F3N3O10S and a molecular weight of 940.09 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 146836107
• Molecular Formula: C49H60F3N3O10S
• Molecular Weight: 940.09 g/mol
• Exact Mass: 939.40
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)cc2c1
• InChI: InChI=1S/C49H60F3N3O10S/c1-28(2)63-34-14-12-31(13-15-34)40-22-32-21-35(62-7)16-19-38(32)44(53-40)64-36-23-41-42(56)26-48(46(59)54-66(60,61)37-17-18-37)25-33(48)11-9-8-10-29(3)20-30(4)39(45(58)55(41)27-36)24-43(57)65-47(5,6)49(50,51)52/h9,11-16,19,21-22,28-30,33,36-37,39,41H,8,10,17-18,20,23-27H2,1-7H3,(H,54,59)/b11-9-/t29-,30-,33-,36-,39+,41+,48-/m1/s1
• InChIKey: SFDKWBZZUADIOI-JMCULLPDSA-N
• XLogP: 8.52
• TPSA: 167.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.09
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
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) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 146836107) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)cc2c1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is SFDKWBZZUADIOI-JMCULLPDSA-N. The full InChI is InChI=1S/C49H60F3N3O10S/c1-28(2)63-34-14-12-31(13-15-34)40-22-32-21-35(62-7)16-19-38(32)44(53-40)64-36-23-41-42(56)26-48(46(59)54-66(60,61)37-17-18-37)25-33(48)11-9-8-10-29(3)20-30(4)39(45(58)55(41)27-36)24-43(57)65-47(5,6)49(50,51)52/h9,11-16,19,21-22,28-30,33,36-37,39,41H,8,10,17-18,20,23-27H2,1-7H3,(H,54,59)/b11-9-/t29-,30-,33-,36-,39+,41+,48-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 940.09 g/mol, XLogP of 8.52, 12 rotatable bonds, 1 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) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 146836107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).