[(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C39H47ClF5N5O9S — CID 122614349

About [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614349) has the molecular formula C39H47ClF5N5O9S and a molecular weight of 892.34 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 122614349
• Molecular Formula: C39H47ClF5N5O9S
• Molecular Weight: 892.34 g/mol
• Exact Mass: 891.27
• IUPAC Name: [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-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(F)(F)F)[C@H](C)C1
• InChI: InChI=1S/C39H47ClF5N5O9S/c1-20-8-5-6-9-22-17-38(22,35(53)48-60(56,57)24-12-13-24)47-32(51)28-15-23(59-33-25-10-7-11-27(40)26(25)16-30(46-33)58-19-29(41)42)18-49(28)34(52)31(21(2)14-20)50(36(54)55)37(3,4)39(43,44)45/h6-7,9-11,16,20-24,28-29,31H,5,8,12-15,17-19H2,1-4H3,(H,47,51)(H,48,53)(H,54,55)/b9-6-/t20-,21+,22+,23+,28-,31-,38+/m0/s1
• InChIKey: ZGSRKZRXZHRTEG-ZERYCCDOSA-N
• XLogP: 6.07
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.34
LogP ≤ 5	6.07
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,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122614349) is [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-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(F)(F)F)[C@H](C)C1.

What is the InChIKey of [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is ZGSRKZRXZHRTEG-ZERYCCDOSA-N. The full InChI is InChI=1S/C39H47ClF5N5O9S/c1-20-8-5-6-9-22-17-38(22,35(53)48-60(56,57)24-12-13-24)47-32(51)28-15-23(59-33-25-10-7-11-27(40)26(25)16-30(46-33)58-19-29(41)42)18-49(28)34(52)31(21(2)14-20)50(36(54)55)37(3,4)39(43,44)45/h6-7,9-11,16,20-24,28-29,31H,5,8,12-15,17-19H2,1-4H3,(H,47,51)(H,48,53)(H,54,55)/b9-6-/t20-,21+,22+,23+,28-,31-,38+/m0/s1.

What are the key properties of [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 892.34 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11S,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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).