tert-butyl 2-[(1S,4R,6S,7Z,11S,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

About tert-butyl 2-[(1S,4R,6S,7Z,11S,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

tert-butyl 2-[(1S,4R,6S,7Z,11S,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 (PubChem CID 159274402) has the molecular formula C40H52FN3O9S and a molecular weight of 769.93 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,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.

Molecular Properties

Compound Name	tert-butyl 2-[(1S,4R,6S,7Z,11S,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
PubChem CID	159274402
Molecular Formula	C40H52FN3O9S
Molecular Weight	769.93 g/mol
Exact Mass	769.34
IUPAC Name	tert-butyl 2-[(1S,4R,6S,7Z,11S,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
SMILES	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
InChI	InChI=1S/C40H52FN3O9S/c1-24-9-7-8-10-27-21-39(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/h8,10-13,16,18,24-25,27,29,31-32H,7,9,14-15,17,19-23H2,1-6H3,(H,43,48)/b10-8-/t24-,25+,27+,29+,31-,32-,39+/m0/s1
InChIKey	FUJOOBWREKCXNR-JAOOFQIESA-N
XLogP	5.82
TPSA	158.27 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.93
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11S,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?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11S,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 (CID 159274402) is tert-butyl 2-[(1S,4R,6S,7Z,11S,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.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11S,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?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11S,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 is 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.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,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?

The InChIKey is FUJOOBWREKCXNR-JAOOFQIESA-N. The full InChI is InChI=1S/C40H52FN3O9S/c1-24-9-7-8-10-27-21-39(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/h8,10-13,16,18,24-25,27,29,31-32H,7,9,14-15,17,19-23H2,1-6H3,(H,43,48)/b10-8-/t24-,25+,27+,29+,31-,32-,39+/m0/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,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?

tert-butyl 2-[(1S,4R,6S,7Z,11S,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 has a molecular weight of 769.93 g/mol, XLogP of 5.82, 8 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,11S,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 is sourced from PubChem (CID 159274402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).