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

C39H47FN4O6 — CID 58176645

About [(1S,4R,6R,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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 58176645) has the molecular formula C39H47FN4O6 and a molecular weight of 686.83 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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: 58176645
• Molecular Formula: C39H47FN4O6
• Molecular Weight: 686.83 g/mol
• Exact Mass: 686.35
• IUPAC Name: [(1S,4R,6R,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NCCC(=O)NCc2ccccc2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C39H47FN4O6/c1-26-11-6-3-2-4-9-15-29-20-39(29,37(48)41-18-17-35(46)42-22-27-12-7-5-8-13-27)21-34(45)33-19-30(24-44(33)36(26)47)50-38(49)43-23-28-14-10-16-32(40)31(28)25-43/h5,7-10,12-16,26,29-30,33H,2-4,6,11,17-25H2,1H3,(H,41,48)(H,42,46)/b15-9-/t26-,29-,30+,33-,39+/m0/s1
• InChIKey: IQOKZKMXFPLZFN-ROENZGLQSA-N
• XLogP: 5.19
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.83
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58176645) is [(1S,4R,6R,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NCCC(=O)NCc2ccccc2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6R,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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 IQOKZKMXFPLZFN-ROENZGLQSA-N. The full InChI is InChI=1S/C39H47FN4O6/c1-26-11-6-3-2-4-9-15-29-20-39(29,37(48)41-18-17-35(46)42-22-27-12-7-5-8-13-27)21-34(45)33-19-30(24-44(33)36(26)47)50-38(49)43-23-28-14-10-16-32(40)31(28)25-43/h5,7-10,12-16,26,29-30,33H,2-4,6,11,17-25H2,1H3,(H,41,48)(H,42,46)/b15-9-/t26-,29-,30+,33-,39+/m0/s1.

What are the key properties of [(1S,4R,6R,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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 686.83 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-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 58176645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).