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

C40H53F4N5O10S — CID 123668799

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-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-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123668799) has the molecular formula C40H53F4N5O10S and a molecular weight of 871.95 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-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-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123668799
• Molecular Formula: C40H53F4N5O10S
• Molecular Weight: 871.95 g/mol
• Exact Mass: 871.34
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCC(CF)S(=O)(=O)NC(=O)C12CC1C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1CC(Oc3nc(OC)cc4cc(OC)ccc34)CC1C(=O)N2
• InChI: InChI=1S/C40H53F4N5O10S/c1-8-28(20-41)60(54,55)48-36(52)39-19-25(39)12-10-9-11-22(2)15-23(3)32(46-37(53)59-38(4,5)40(42,43)44)35(51)49-21-27(18-30(49)33(50)47-39)58-34-29-14-13-26(56-6)16-24(29)17-31(45-34)57-7/h10,12-14,16-17,22-23,25,27-28,30,32H,8-9,11,15,18-21H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: NSWXEWVBQGDNIJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.95
LogP ≤ 5	5.12
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-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-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-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123668799) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-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-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-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-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC(CF)S(=O)(=O)NC(=O)C12CC1C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1CC(Oc3nc(OC)cc4cc(OC)ccc34)CC1C(=O)N2.

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

The InChIKey is NSWXEWVBQGDNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53F4N5O10S/c1-8-28(20-41)60(54,55)48-36(52)39-19-25(39)12-10-9-11-22(2)15-23(3)32(46-37(53)59-38(4,5)40(42,43)44)35(51)49-21-27(18-30(49)33(50)47-39)58-34-29-14-13-26(56-6)16-24(29)17-31(45-34)57-7/h10,12-14,16-17,22-23,25,27-28,30,32H,8-9,11,15,18-21H2,1-7H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-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-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 871.95 g/mol, XLogP of 5.12, 11 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-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-4-(1-fluorobutan-2-ylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123668799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).