[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid

C40H50ClF4N5O9S — CID 122614171

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid (PubChem CID 122614171) has the molecular formula C40H50ClF4N5O9S and a molecular weight of 888.38 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid
• PubChem CID: 122614171
• Molecular Formula: C40H50ClF4N5O9S
• Molecular Weight: 888.38 g/mol
• Exact Mass: 887.30
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid
• SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(OCC(F)F)cc4c(Cl)cccc34)CN2C(=O)[C@@H](N(C(=O)O)C(C)(C)C(C)(F)F)[C@H](C)C1
• InChI: InChI=1S/C40H50ClF4N5O9S/c1-21-9-6-7-10-23-18-40(23,36(53)48-60(56,57)25-13-14-25)47-33(51)29-16-24(59-34-26-11-8-12-28(41)27(26)17-31(46-34)58-20-30(42)43)19-49(29)35(52)32(22(2)15-21)50(37(54)55)38(3,4)39(5,44)45/h7-8,10-12,17,21-25,29-30,32H,6,9,13-16,18-20H2,1-5H3,(H,47,51)(H,48,53)(H,54,55)/b10-7-/t21-,22-,23-,24-,29+,32+,40-/m1/s1
• InChIKey: BXPVCUFPHMQMQW-SARGLDOCSA-N
• XLogP: 6.16
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.38
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
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,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid (CID 122614171) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(OCC(F)F)cc4c(Cl)cccc34)CN2C(=O)[C@@H](N(C(=O)O)C(C)(C)C(C)(F)F)[C@H](C)C1.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid?

The InChIKey is BXPVCUFPHMQMQW-SARGLDOCSA-N. The full InChI is InChI=1S/C40H50ClF4N5O9S/c1-21-9-6-7-10-23-18-40(23,36(53)48-60(56,57)25-13-14-25)47-33(51)29-16-24(59-34-26-11-8-12-28(41)27(26)17-31(46-34)58-20-30(42)43)19-49(29)35(52)32(22(2)15-21)50(37(54)55)38(3,4)39(5,44)45/h7-8,10-12,17,21-25,29-30,32H,6,9,13-16,18-20H2,1-5H3,(H,47,51)(H,48,53)(H,54,55)/b10-7-/t21-,22-,23-,24-,29+,32+,40-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid has a molecular weight of 888.38 g/mol, XLogP of 6.16, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(3,3-difluoro-2-methylbutan-2-yl)carbamic acid is sourced from PubChem (CID 122614171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).