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

C40H48FN3O7S — CID 58176639

About [(1S,4R,6R,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58176639) has the molecular formula C40H48FN3O7S and a molecular weight of 733.90 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 58176639
• Molecular Formula: C40H48FN3O7S
• Molecular Weight: 733.90 g/mol
• Exact Mass: 733.32
• IUPAC Name: [(1S,4R,6R,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: Cc1cccc(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/C40H48FN3O7S/c1-26-10-8-11-27(18-26)19-28-12-6-4-3-5-7-14-30-21-40(30,37(47)42-52(49,50)39(2)16-17-39)22-35(45)34-20-31(24-44(34)36(28)46)51-38(48)43-23-29-13-9-15-33(41)32(29)25-43/h7-11,13-15,18,28,30-31,34H,3-6,12,16-17,19-25H2,1-2H3,(H,42,47)/b14-7-/t28-,30+,31-,34+,40-/m1/s1
• InChIKey: NZHUEWOLTNXIFY-BQRMKQFYSA-N
• XLogP: 5.90
• TPSA: 130.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.90
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58176639) is [(1S,4R,6R,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is Cc1cccc(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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-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 NZHUEWOLTNXIFY-BQRMKQFYSA-N. The full InChI is InChI=1S/C40H48FN3O7S/c1-26-10-8-11-27(18-26)19-28-12-6-4-3-5-7-14-30-21-40(30,37(47)42-52(49,50)39(2)16-17-39)22-35(45)34-20-31(24-44(34)36(28)46)51-38(48)43-23-29-13-9-15-33(41)32(29)25-43/h7-11,13-15,18,28,30-31,34H,3-6,12,16-17,19-25H2,1-2H3,(H,42,47)/b14-7-/t28-,30+,31-,34+,40-/m1/s1.

What are the key properties of [(1S,4R,6R,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-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 733.90 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(3-methylphenyl)methyl]-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 58176639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).