[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C34H41F2N5O10S — CID 118415171

About [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118415171) has the molecular formula C34H41F2N5O10S and a molecular weight of 749.79 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118415171
• Molecular Formula: C34H41F2N5O10S
• Molecular Weight: 749.79 g/mol
• Exact Mass: 749.25
• IUPAC Name: [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: COc1cc(F)cc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)O[C@@H](C)[C@H](NC(=O)O)C(=O)N4C3)nccc12
• InChI: InChI=1S/C34H41F2N5O10S/c1-18-6-4-5-7-20-15-34(20,31(44)40-52(47,48)33(17-35)9-10-33)39-28(42)25-14-22(16-41(25)30(43)27(19(2)50-18)38-32(45)46)51-29-24-12-21(36)13-26(49-3)23(24)8-11-37-29/h5,7-8,11-13,18-20,22,25,27,38H,4,6,9-10,14-17H2,1-3H3,(H,39,42)(H,40,44)(H,45,46)/b7-5-/t18-,19+,20-,22-,25+,27+,34-/m1/s1
• InChIKey: PXAPJHRQRJZPIU-BAMGKWGNSA-N
• XLogP: 2.33
• TPSA: 202.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.79
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
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 [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118415171) is [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is COc1cc(F)cc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)O[C@@H](C)[C@H](NC(=O)O)C(=O)N4C3)nccc12.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is PXAPJHRQRJZPIU-BAMGKWGNSA-N. The full InChI is InChI=1S/C34H41F2N5O10S/c1-18-6-4-5-7-20-15-34(20,31(44)40-52(47,48)33(17-35)9-10-33)39-28(42)25-14-22(16-41(25)30(43)27(19(2)50-18)38-32(45)46)51-29-24-12-21(36)13-26(49-3)23(24)8-11-37-29/h5,7-8,11-13,18-20,22,25,27,38H,4,6,9-10,14-17H2,1-3H3,(H,39,42)(H,40,44)(H,45,46)/b7-5-/t18-,19+,20-,22-,25+,27+,34-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 749.79 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118415171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).