[(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C36H45F2N5O9S — CID 122614434

About [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 122614434) has the molecular formula C36H45F2N5O9S and a molecular weight of 761.85 g/mol. Its IUPAC name is [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 122614434
• Molecular Formula: C36H45F2N5O9S
• Molecular Weight: 761.85 g/mol
• Exact Mass: 761.29
• IUPAC Name: [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: C[C@@H]1CC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OCC(F)F)c4ccccc34)CN2C(=O)[C@@H](NC(=O)O)[C@H](C)C1
• InChI: InChI=1S/C36H45F2N5O9S/c1-20-8-4-5-9-22-16-36(22,33(46)42-53(49,50)35(3)12-13-35)41-30(44)26-15-23(18-43(26)32(45)29(21(2)14-20)40-34(47)48)52-31-25-11-7-6-10-24(25)27(17-39-31)51-19-28(37)38/h5-7,9-11,17,20-23,26,28-29,40H,4,8,12-16,18-19H2,1-3H3,(H,41,44)(H,42,46)(H,47,48)/b9-5-/t20-,21-,22?,23-,26+,29+,36-/m1/s1
• InChIKey: HUUPVPMZXHZYIV-VVLMEEITSA-N
• XLogP: 3.75
• TPSA: 193.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.85
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 122614434) is [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is C[C@@H]1CC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OCC(F)F)c4ccccc34)CN2C(=O)[C@@H](NC(=O)O)[C@H](C)C1.

What is the InChIKey of [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is HUUPVPMZXHZYIV-VVLMEEITSA-N. The full InChI is InChI=1S/C36H45F2N5O9S/c1-20-8-4-5-9-22-16-36(22,33(46)42-53(49,50)35(3)12-13-35)41-30(44)26-15-23(18-43(26)32(45)29(21(2)14-20)40-34(47)48)52-31-25-11-7-6-10-24(25)27(17-39-31)51-19-28(37)38/h5-7,9-11,17,20-23,26,28-29,40H,4,8,12-16,18-19H2,1-3H3,(H,41,44)(H,42,46)(H,47,48)/b9-5-/t20-,21-,22?,23-,26+,29+,36-/m1/s1.

What are the key properties of [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 761.85 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,7Z,11R,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 122614434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).