(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C42H52FN5O8S — CID 161487697

About (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 161487697) has the molecular formula C42H52FN5O8S and a molecular weight of 805.97 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 161487697
• Molecular Formula: C42H52FN5O8S
• Molecular Weight: 805.97 g/mol
• Exact Mass: 805.35
• IUPAC Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4ccc(F)cc34)CN2C(=O)[C@H]1CC(=O)c1ccn(C)n1
• InChI: InChI=1S/C42H52FN5O8S/c1-6-26-17-25(2)9-7-8-10-27-21-42(27,40(52)46-57(53,54)41(3)14-15-41)22-36(50)34-19-29(56-38-32-18-28(43)11-12-30(32)37(55-5)23-44-38)24-48(34)39(51)31(26)20-35(49)33-13-16-47(4)45-33/h8,10-13,16,18,23,25-27,29,31,34H,6-7,9,14-15,17,19-22,24H2,1-5H3,(H,46,52)/b10-8-/t25-,26-,27-,29-,31+,34+,42-/m1/s1
• InChIKey: WFENMMHNAQNRIU-RRVPOOPOSA-N
• XLogP: 5.72
• TPSA: 166.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.97
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 161487697) is (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4ccc(F)cc34)CN2C(=O)[C@H]1CC(=O)c1ccn(C)n1.

What is the InChIKey of (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is WFENMMHNAQNRIU-RRVPOOPOSA-N. The full InChI is InChI=1S/C42H52FN5O8S/c1-6-26-17-25(2)9-7-8-10-27-21-42(27,40(52)46-57(53,54)41(3)14-15-41)22-36(50)34-19-29(56-38-32-18-28(43)11-12-30(32)37(55-5)23-44-38)24-48(34)39(51)31(26)20-35(49)33-13-16-47(4)45-33/h8,10-13,16,18,23,25-27,29,31,34H,6-7,9,14-15,17,19-22,24H2,1-5H3,(H,46,52)/b10-8-/t25-,26-,27-,29-,31+,34+,42-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 805.97 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-14-[2-(1-methylpyrazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 161487697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).