(1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C35H44F2N4O7S — CID 163589418

About (1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 163589418) has the molecular formula C35H44F2N4O7S and a molecular weight of 702.82 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 163589418
• Molecular Formula: C35H44F2N4O7S
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.29
• IUPAC Name: (1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2CC(Oc3ncc(OCC(F)F)c4ccccc34)CN2C(=O)C[C@H](C)C1
• InChI: InChI=1S/C35H44F2N4O7S/c1-21-8-4-5-9-23-17-35(23,33(44)40-49(45,46)34(3)12-13-34)39-31(43)27-16-24(19-41(27)30(42)15-22(2)14-21)48-32-26-11-7-6-10-25(26)28(18-38-32)47-20-29(36)37/h5-7,9-11,18,21-24,27,29H,4,8,12-17,19-20H2,1-3H3,(H,39,43)(H,40,44)/b9-5-/t21-,22+,23+,24?,27-,35+/m0/s1
• InChIKey: GOGKDAJSZKFUFS-CPUCXABZSA-N
• XLogP: 4.50
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 163589418) is (1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

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

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

The InChIKey is GOGKDAJSZKFUFS-CPUCXABZSA-N. The full InChI is InChI=1S/C35H44F2N4O7S/c1-21-8-4-5-9-23-17-35(23,33(44)40-49(45,46)34(3)12-13-34)39-31(43)27-16-24(19-41(27)30(42)15-22(2)14-21)48-32-26-11-7-6-10-25(26)28(18-38-32)47-20-29(36)37/h5-7,9-11,18,21-24,27,29H,4,8,12-17,19-20H2,1-3H3,(H,39,43)(H,40,44)/b9-5-/t21-,22+,23+,24?,27-,35+/m0/s1.

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

(1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 702.82 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 163589418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).