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

C46H62F3N5O11S2 — CID 147832283

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 147832283) has the molecular formula C46H62F3N5O11S2 and a molecular weight of 982.15 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 147832283
• Molecular Formula: C46H62F3N5O11S2
• Molecular Weight: 982.15 g/mol
• Exact Mass: 981.38
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)C6(C)CC6)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)ncc(N3CCN(S(C)(=O)=O)CC3)c2c1
• InChI: InChI=1S/C46H62F3N5O11S2/c1-28-10-8-9-11-30-24-45(30,42(58)51-67(61,62)44(5)14-15-44)25-38(55)36-22-32(27-54(36)41(57)34(29(2)20-28)23-39(56)65-43(3,4)46(47,48)49)64-40-33-13-12-31(63-6)21-35(33)37(26-50-40)52-16-18-53(19-17-52)66(7,59)60/h9,11-13,21,26,28-30,32,34,36H,8,10,14-20,22-25,27H2,1-7H3,(H,51,58)/b11-9-/t28-,29-,30-,32-,34+,36+,45-/m1/s1
• InChIKey: HRIJSCUWSCKEQE-UJJFIEDHSA-N
• XLogP: 5.54
• TPSA: 198.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.15
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 147832283) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)C6(C)CC6)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)ncc(N3CCN(S(C)(=O)=O)CC3)c2c1.

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

The InChIKey is HRIJSCUWSCKEQE-UJJFIEDHSA-N. The full InChI is InChI=1S/C46H62F3N5O11S2/c1-28-10-8-9-11-30-24-45(30,42(58)51-67(61,62)44(5)14-15-44)25-38(55)36-22-32(27-54(36)41(57)34(29(2)20-28)23-39(56)65-43(3,4)46(47,48)49)64-40-33-13-12-31(63-6)21-35(33)37(26-50-40)52-16-18-53(19-17-52)66(7,59)60/h9,11-13,21,26,28-30,32,34,36H,8,10,14-20,22-25,27H2,1-7H3,(H,51,58)/b11-9-/t28-,29-,30-,32-,34+,36+,45-/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)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 982.15 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 13 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)-18-[6-methoxy-4-(4-methylsulfonylpiperazin-1-yl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 147832283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).