tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C41H55FN4O10S — CID 153228619

About tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 153228619) has the molecular formula C41H55FN4O10S and a molecular weight of 814.97 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 153228619
• Molecular Formula: C41H55FN4O10S
• Molecular Weight: 814.97 g/mol
• Exact Mass: 814.36
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)nc(OC)nc2c1
• InChI: InChI=1S/C41H55FN4O10S/c1-24-10-8-9-11-26-20-41(26,37(50)45-57(51,52)40(23-42)14-15-40)21-33(47)32-18-28(55-35-29-13-12-27(53-6)17-31(29)43-38(44-35)54-7)22-46(32)36(49)30(25(2)16-24)19-34(48)56-39(3,4)5/h9,11-13,17,24-26,28,30,32H,8,10,14-16,18-23H2,1-7H3,(H,45,50)/b11-9-/t24-,25-,26-,28-,30+,32+,41-/m1/s1
• InChIKey: WPCGNKORNGXCPG-FVUJRGJJSA-N
• XLogP: 5.27
• TPSA: 180.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.97
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 153228619) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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 tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)nc(OC)nc2c1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is WPCGNKORNGXCPG-FVUJRGJJSA-N. The full InChI is InChI=1S/C41H55FN4O10S/c1-24-10-8-9-11-26-20-41(26,37(50)45-57(51,52)40(23-42)14-15-40)21-33(47)32-18-28(55-35-29-13-12-27(53-6)17-31(29)43-38(44-35)54-7)22-46(32)36(49)30(25(2)16-24)19-34(48)56-39(3,4)5/h9,11-13,17,24-26,28,30,32H,8,10,14-16,18-23H2,1-7H3,(H,45,50)/b11-9-/t24-,25-,26-,28-,30+,32+,41-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 814.97 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinazolin-4-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 153228619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).