methyl (1S,4R,6S,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

C35H40FN3O6 — CID 58176564

About methyl (1S,4R,6S,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

methyl (1S,4R,6S,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 58176564) has the molecular formula C35H40FN3O6 and a molecular weight of 617.72 g/mol. Its IUPAC name is methyl (1S,4R,6S,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: methyl (1S,4R,6S,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: 58176564
• Molecular Formula: C35H40FN3O6
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.29
• IUPAC Name: methyl (1S,4R,6S,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: COC(=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/C35H40FN3O6/c1-44-33(42)35-18-24(35)12-6-3-2-4-9-16-29(37-25-13-7-5-8-14-25)32(41)39-21-26(17-30(39)31(40)19-35)45-34(43)38-20-23-11-10-15-28(36)27(23)22-38/h5-8,10-15,24,26,29-30,37H,2-4,9,16-22H2,1H3/b12-6-/t24-,26-,29+,30+,35-/m1/s1
• InChIKey: DGAZOSATYAAPHY-ODSNZTPKSA-N
• XLogP: 5.39
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	5.39
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 methyl (1S,4R,6S,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 methyl (1S,4R,6S,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 58176564) is methyl (1S,4R,6S,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 methyl (1S,4R,6S,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 methyl (1S,4R,6S,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 COC(=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 methyl (1S,4R,6S,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 DGAZOSATYAAPHY-ODSNZTPKSA-N. The full InChI is InChI=1S/C35H40FN3O6/c1-44-33(42)35-18-24(35)12-6-3-2-4-9-16-29(37-25-13-7-5-8-14-25)32(41)39-21-26(17-30(39)31(40)19-35)45-34(43)38-20-23-11-10-15-28(36)27(23)22-38/h5-8,10-15,24,26,29-30,37H,2-4,9,16-22H2,1H3/b12-6-/t24-,26-,29+,30+,35-/m1/s1.

What are the key properties of methyl (1S,4R,6S,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?

methyl (1S,4R,6S,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 617.72 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,6S,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 58176564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).