tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C42H56FN3O9S — CID 148879114

About tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 148879114) has the molecular formula C42H56FN3O9S and a molecular weight of 797.99 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 148879114
• Molecular Formula: C42H56FN3O9S
• Molecular Weight: 797.99 g/mol
• Exact Mass: 797.37
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3ncc(F)c4cc(OC)ccc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C42H56FN3O9S/c1-8-26-17-25(2)11-9-10-12-27-21-42(27,39(50)45-56(51,52)41(6)15-16-41)22-35(47)34-19-29(24-46(34)38(49)31(26)20-36(48)55-40(3,4)5)54-37-30-14-13-28(53-7)18-32(30)33(43)23-44-37/h10,12-14,18,23,25-27,29,31,34H,8-9,11,15-17,19-22,24H2,1-7H3,(H,45,50)/b12-10-/t25-,26-,27-,29-,31+,34+,42-/m1/s1
• InChIKey: PCRVEVLPKOOIKV-UHRPKESXSA-N
• XLogP: 6.45
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.99
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 148879114) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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 tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3ncc(F)c4cc(OC)ccc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C.

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

The InChIKey is PCRVEVLPKOOIKV-UHRPKESXSA-N. The full InChI is InChI=1S/C42H56FN3O9S/c1-8-26-17-25(2)11-9-10-12-27-21-42(27,39(50)45-56(51,52)41(6)15-16-41)22-35(47)34-19-29(24-46(34)38(49)31(26)20-36(48)55-40(3,4)5)54-37-30-14-13-28(53-7)18-32(30)33(43)23-44-37/h10,12-14,18,23,25-27,29,31,34H,8-9,11,15-17,19-22,24H2,1-7H3,(H,45,50)/b12-10-/t25-,26-,27-,29-,31+,34+,42-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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 797.99 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(4-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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 148879114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).