(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C80H92F2N6O12S2 — CID 160741766

About (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 160741766) has the molecular formula C80H92F2N6O12S2 and a molecular weight of 1431.78 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 160741766
• Molecular Formula: C80H92F2N6O12S2
• Molecular Weight: 1431.78 g/mol
• Exact Mass: 1430.62
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1cc(C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nccc5ccccc45)CN3C2=O)ccc1F.Cc1cc(F)cc(C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nccc5ccccc45)CN3C2=O)c1
• InChI: InChI=1S/2C40H46FN3O6S/c1-26-18-27(21-31(41)19-26)20-29-11-6-4-3-5-7-12-30-23-40(30,38(47)43-51(48,49)39(2)15-16-39)24-35(45)34-22-32(25-44(34)37(29)46)50-36-33-13-9-8-10-28(33)14-17-42-36;1-26-20-27(14-15-33(26)41)21-29-11-6-4-3-5-7-12-30-23-40(30,38(47)43-51(48,49)39(2)17-18-39)24-35(45)34-22-31(25-44(34)37(29)46)50-36-32-13-9-8-10-28(32)16-19-42-36/h7-10,12-14,17-19,21,29-30,32,34H,3-6,11,15-16,20,22-25H2,1-2H3,(H,43,47);7-10,12-16,19-20,29-31,34H,3-6,11,17-18,21-25H2,1-2H3,(H,43,47)/b2*12-7-/t29-,30-,32-,34+,40-;29-,30-,31-,34+,40-/m11/s1
• InChIKey: RVRJHUYHGHPWPL-IDVZUYJRSA-N
• XLogP: 12.75
• TPSA: 245.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.78
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 160741766) is (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-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,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cc(C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nccc5ccccc45)CN3C2=O)ccc1F.Cc1cc(F)cc(C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nccc5ccccc45)CN3C2=O)c1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is RVRJHUYHGHPWPL-IDVZUYJRSA-N. The full InChI is InChI=1S/2C40H46FN3O6S/c1-26-18-27(21-31(41)19-26)20-29-11-6-4-3-5-7-12-30-23-40(30,38(47)43-51(48,49)39(2)15-16-39)24-35(45)34-22-32(25-44(34)37(29)46)50-36-33-13-9-8-10-28(33)14-17-42-36;1-26-20-27(14-15-33(26)41)21-29-11-6-4-3-5-7-12-30-23-40(30,38(47)43-51(48,49)39(2)17-18-39)24-35(45)34-22-31(25-44(34)37(29)46)50-36-32-13-9-8-10-28(32)16-19-42-36/h7-10,12-14,17-19,21,29-30,32,34H,3-6,11,15-16,20,22-25H2,1-2H3,(H,43,47);7-10,12-16,19-20,29-31,34H,3-6,11,17-18,21-25H2,1-2H3,(H,43,47)/b2*12-7-/t29-,30-,32-,34+,40-;29-,30-,31-,34+,40-/m11/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 1431.78 g/mol, XLogP of 12.75, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 160741766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).