[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C84H104F2N6O18S2 — CID 159914741

About [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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 159914741) has the molecular formula C84H104F2N6O18S2 and a molecular weight of 1587.91 g/mol. Its IUPAC name is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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: 159914741
• Molecular Formula: C84H104F2N6O18S2
• Molecular Weight: 1587.91 g/mol
• Exact Mass: 1586.68
• IUPAC Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)nccc2c1F.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)nccc2c1F
• InChI: InChI=1S/2C42H52FN3O9S/c2*1-23-6-4-5-7-27-20-42(27,41(50)45-56(51,52)30-8-9-30)21-35(47)34-18-29(55-39-32-10-11-36(53-3)38(43)31(32)12-13-44-39)22-46(34)40(49)33(24(2)14-23)19-37(48)54-28-16-25-15-26(25)17-28/h2*5,7,10-13,23-30,33-34H,4,6,8-9,14-22H2,1-3H3,(H,45,50)/b2*7-5-/t23-,24+,25-,26+,27+,28?,29+,33-,34-,42+;23-,24-,25-,26+,27-,28?,29-,33+,34+,42-/m01/s1
• InChIKey: NXQBGVKUXWGVPV-ZJPWMWISSA-N
• XLogP: 11.33
• TPSA: 316.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.91
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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 [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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 159914741) is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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 [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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 [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)nccc2c1F.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)nccc2c1F.

What is the InChIKey of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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 NXQBGVKUXWGVPV-ZJPWMWISSA-N. The full InChI is InChI=1S/2C42H52FN3O9S/c2*1-23-6-4-5-7-27-20-42(27,41(50)45-56(51,52)30-8-9-30)21-35(47)34-18-29(55-39-32-10-11-36(53-3)38(43)31(32)12-13-44-39)22-46(34)40(49)33(24(2)14-23)19-37(48)54-28-16-25-15-26(25)17-28/h2*5,7,10-13,23-30,33-34H,4,6,8-9,14-22H2,1-3H3,(H,45,50)/b2*7-5-/t23-,24+,25-,26+,27+,28?,29+,33-,34-,42+;23-,24-,25-,26+,27-,28?,29-,33+,34+,42-/m01/s1.

What are the key properties of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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 1587.91 g/mol, XLogP of 11.33, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-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 159914741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).