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

C36H42FN3O6 — CID 58176628

About ethyl (1S,4R,6R,7Z,14S,18R)-14-anilino-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,6R,7Z,14S,18R)-14-anilino-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 58176628) has the molecular formula C36H42FN3O6 and a molecular weight of 631.75 g/mol. Its IUPAC name is ethyl (1S,4R,6R,7Z,14S,18R)-14-anilino-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,6R,7Z,14S,18R)-14-anilino-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: 58176628
• Molecular Formula: C36H42FN3O6
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.31
• IUPAC Name: ethyl (1S,4R,6R,7Z,14S,18R)-14-anilino-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](Nc3ccccc3)CCCCC/C=C\[C@H]1C2
• InChI: InChI=1S/C36H42FN3O6/c1-2-45-34(43)36-19-25(36)13-7-4-3-5-10-17-30(38-26-14-8-6-9-15-26)33(42)40-22-27(18-31(40)32(41)20-36)46-35(44)39-21-24-12-11-16-29(37)28(24)23-39/h6-9,11-16,25,27,30-31,38H,2-5,10,17-23H2,1H3/b13-7-/t25-,27+,30-,31-,36+/m0/s1
• InChIKey: YNKGZNJBDRSMQX-OBLLCWEUSA-N
• XLogP: 5.78
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	5.78
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,6R,7Z,14S,18R)-14-anilino-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,6R,7Z,14S,18R)-14-anilino-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 58176628) is ethyl (1S,4R,6R,7Z,14S,18R)-14-anilino-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,6R,7Z,14S,18R)-14-anilino-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,6R,7Z,14S,18R)-14-anilino-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](Nc3ccccc3)CCCCC/C=C\[C@H]1C2.

What is the InChIKey of ethyl (1S,4R,6R,7Z,14S,18R)-14-anilino-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 YNKGZNJBDRSMQX-OBLLCWEUSA-N. The full InChI is InChI=1S/C36H42FN3O6/c1-2-45-34(43)36-19-25(36)13-7-4-3-5-10-17-30(38-26-14-8-6-9-15-26)33(42)40-22-27(18-31(40)32(41)20-36)46-35(44)39-21-24-12-11-16-29(37)28(24)23-39/h6-9,11-16,25,27,30-31,38H,2-5,10,17-23H2,1H3/b13-7-/t25-,27+,30-,31-,36+/m0/s1.

What are the key properties of ethyl (1S,4R,6R,7Z,14S,18R)-14-anilino-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,6R,7Z,14S,18R)-14-anilino-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 631.75 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6R,7Z,14S,18R)-14-anilino-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 58176628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).