ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C36H41F2N3O6 — CID 58177126

About ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58177126) has the molecular formula C36H41F2N3O6 and a molecular weight of 649.74 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 58177126
• Molecular Formula: C36H41F2N3O6
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.30
• IUPAC Name: ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](Nc3cccc(F)c3)CCCCC/C=C\[C@@H]1C2
• InChI: InChI=1S/C36H41F2N3O6/c1-2-46-34(44)36-18-24(36)11-6-4-3-5-7-15-30(39-26-13-9-12-25(37)16-26)33(43)41-21-27(17-31(41)32(42)19-36)47-35(45)40-20-23-10-8-14-29(38)28(23)22-40/h6,8-14,16,24,27,30-31,39H,2-5,7,15,17-22H2,1H3/b11-6-/t24-,27-,30+,31+,36-/m1/s1
• InChIKey: BJHGKEUOASONAO-CUHHXIFLSA-N
• XLogP: 5.92
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	5.92
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 ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 58177126) is ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](Nc3cccc(F)c3)CCCCC/C=C\[C@@H]1C2.

What is the InChIKey of ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is BJHGKEUOASONAO-CUHHXIFLSA-N. The full InChI is InChI=1S/C36H41F2N3O6/c1-2-46-34(44)36-18-24(36)11-6-4-3-5-7-15-30(39-26-13-9-12-25(37)16-26)33(43)41-21-27(17-31(41)32(42)19-36)47-35(45)40-20-23-10-8-14-29(38)28(23)22-40/h6,8-14,16,24,27,30-31,39H,2-5,7,15,17-22H2,1H3/b11-6-/t24-,27-,30+,31+,36-/m1/s1.

What are the key properties of ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 649.74 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58177126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).