[(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid

C35H46FN5O9S — CID 70980001

About [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid

[(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid (PubChem CID 70980001) has the molecular formula C35H46FN5O9S and a molecular weight of 731.84 g/mol. Its IUPAC name is [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid
• PubChem CID: 70980001
• Molecular Formula: C35H46FN5O9S
• Molecular Weight: 731.84 g/mol
• Exact Mass: 731.30
• IUPAC Name: [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(CF)CC5)C[C@H]4CCCC[C@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C35H46FN5O9S/c1-20-8-4-5-9-22-16-35(22,32(44)40-51(47,48)34(19-36)12-13-34)39-29(42)26-15-23(18-41(26)31(43)28(21(2)14-20)38-33(45)46)50-30-25-11-7-6-10-24(25)27(49-3)17-37-30/h6-7,10-11,17,20-23,26,28,38H,4-5,8-9,12-16,18-19H2,1-3H3,(H,39,42)(H,40,44)(H,45,46)/t20-,21+,22+,23+,26-,28-,35+/m0/s1
• InChIKey: MXZAUFCZDJIVOY-QTGZQDJTSA-N
• XLogP: 3.29
• TPSA: 193.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.84
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid (CID 70980001) is [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid.

What is the SMILES notation for [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid is COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(CF)CC5)C[C@H]4CCCC[C@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N3C2)c2ccccc12.

What is the InChIKey of [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid?

The InChIKey is MXZAUFCZDJIVOY-QTGZQDJTSA-N. The full InChI is InChI=1S/C35H46FN5O9S/c1-20-8-4-5-9-22-16-35(22,32(44)40-51(47,48)34(19-36)12-13-34)39-29(42)26-15-23(18-41(26)31(43)28(21(2)14-20)38-33(45)46)50-30-25-11-7-6-10-24(25)27(49-3)17-37-30/h6-7,10-11,17,20-23,26,28,38H,4-5,8-9,12-16,18-19H2,1-3H3,(H,39,42)(H,40,44)(H,45,46)/t20-,21+,22+,23+,26-,28-,35+/m0/s1.

What are the key properties of [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid?

[(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid has a molecular weight of 731.84 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid is sourced from PubChem (CID 70980001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).