(1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride

C119H157Cl2F3N10O26S3 — CID 160858657

About (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride

(1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride (PubChem CID 160858657) has the molecular formula C119H157Cl2F3N10O26S3 and a molecular weight of 2367.71 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride
• PubChem CID: 160858657
• Molecular Formula: C119H157Cl2F3N10O26S3
• Molecular Weight: 2367.71 g/mol
• Exact Mass: 2364.98
• IUPAC Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride
• SMILES: CC(C)(C)C(=O)Cl.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)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)nccc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)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)nccc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N)C(=O)N4C3)nccc2c1.Cl
• InChI: InChI=1S/2C40H52FN3O9S.C34H43FN4O7S.C5H9ClO.ClH/c2*1-24-9-7-8-10-27-21-39(27,37(48)43-54(49,50)40(41)14-15-40)22-33(45)32-19-29(52-35-30-12-11-28(51-6)18-26(30)13-16-42-35)23-44(32)36(47)31(25(2)17-24)20-34(46)53-38(3,4)5;1-20-6-4-5-7-23-17-33(23,32(42)38-47(43,44)34(35)11-12-34)18-28(40)27-16-25(19-39(27)31(41)29(36)21(2)14-20)46-30-26-9-8-24(45-3)15-22(26)10-13-37-30;1-5(2,3)4(6)7;/h2*8,10-13,16,18,24-25,27,29,31-32H,7,9,14-15,17,19-23H2,1-6H3,(H,43,48);5,7-10,13,15,20-21,23,25,27,29H,4,6,11-12,14,16-19,36H2,1-3H3,(H,38,42);1-3H3;1H/b2*10-8-;7-5-;;/t2*24-,25-,27-,29-,31+,32+,39-;20-,21-,23-,25-,27+,29+,33-;;/m111../s1
• InChIKey: FFGOZMHYFJGCQB-IVIFLAQUSA-N
• XLogP: 17.67
• TPSA: 491.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2367.71
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride?

The IUPAC name of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride (CID 160858657) is (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride.

What is the SMILES notation for (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride?

The canonical SMILES for (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride is CC(C)(C)C(=O)Cl.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)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)nccc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)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)nccc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N)C(=O)N4C3)nccc2c1.Cl.

What is the InChIKey of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride?

The InChIKey is FFGOZMHYFJGCQB-IVIFLAQUSA-N. The full InChI is InChI=1S/2C40H52FN3O9S.C34H43FN4O7S.C5H9ClO.ClH/c2*1-24-9-7-8-10-27-21-39(27,37(48)43-54(49,50)40(41)14-15-40)22-33(45)32-19-29(52-35-30-12-11-28(51-6)18-26(30)13-16-42-35)23-44(32)36(47)31(25(2)17-24)20-34(46)53-38(3,4)5;1-20-6-4-5-7-23-17-33(23,32(42)38-47(43,44)34(35)11-12-34)18-28(40)27-16-25(19-39(27)31(41)29(36)21(2)14-20)46-30-26-9-8-24(45-3)15-22(26)10-13-37-30;1-5(2,3)4(6)7;/h2*8,10-13,16,18,24-25,27,29,31-32H,7,9,14-15,17,19-23H2,1-6H3,(H,43,48);5,7-10,13,15,20-21,23,25,27,29H,4,6,11-12,14,16-19,36H2,1-3H3,(H,38,42);1-3H3;1H/b2*10-8-;7-5-;;/t2*24-,25-,27-,29-,31+,32+,39-;20-,21-,23-,25-,27+,29+,33-;;/m111../s1.

What are the key properties of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride?

(1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride has a molecular weight of 2367.71 g/mol, XLogP of 17.67, 22 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-(1-fluorocyclopropyl)sulfonyl-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;bis(tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate);2,2-dimethylpropanoyl chloride;hydrochloride is sourced from PubChem (CID 160858657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).