[(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C40H48FN3O8S — CID 58176702

About [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58176702) has the molecular formula C40H48FN3O8S and a molecular weight of 749.90 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 58176702
• Molecular Formula: C40H48FN3O8S
• Molecular Weight: 749.90 g/mol
• Exact Mass: 749.31
• IUPAC Name: [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: COc1cccc(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](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)c1
• InChI: InChI=1S/C40H48FN3O8S/c1-39(16-17-39)53(49,50)42-37(47)40-21-29(40)13-7-5-3-4-6-11-27(18-26-10-8-14-30(19-26)51-2)36(46)44-24-31(20-34(44)35(45)22-40)52-38(48)43-23-28-12-9-15-33(41)32(28)25-43/h7-10,12-15,19,27,29,31,34H,3-6,11,16-18,20-25H2,1-2H3,(H,42,47)/b13-7-/t27-,29+,31-,34+,40-/m1/s1
• InChIKey: JKQJHGBODUNGAH-AMMCOGLZSA-N
• XLogP: 5.60
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.90
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
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,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58176702) is [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is COc1cccc(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](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)c1.

What is the InChIKey of [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is JKQJHGBODUNGAH-AMMCOGLZSA-N. The full InChI is InChI=1S/C40H48FN3O8S/c1-39(16-17-39)53(49,50)42-37(47)40-21-29(40)13-7-5-3-4-6-11-27(18-26-10-8-14-30(19-26)51-2)36(46)44-24-31(20-34(44)35(45)22-40)52-38(48)43-23-28-12-9-15-33(41)32(28)25-43/h7-10,12-15,19,27,29,31,34H,3-6,11,16-18,20-25H2,1-2H3,(H,42,47)/b13-7-/t27-,29+,31-,34+,40-/m1/s1.

What are the key properties of [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 749.90 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14R,18R)-14-[(3-methoxyphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 58176702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).