2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide

C39H32FN3O6S2 — CID 18859465

About 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide

2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide (PubChem CID 18859465) has the molecular formula C39H32FN3O6S2 and a molecular weight of 721.83 g/mol. Its IUPAC name is 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 18859465
• Molecular Formula: C39H32FN3O6S2
• Molecular Weight: 721.83 g/mol
• Exact Mass: 721.17
• IUPAC Name: 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4cccc5ccccc45)c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)cc1OC
• InChI: InChI=1S/C39H32FN3O6S2/c1-48-27-15-10-20(16-28(27)49-2)30-31-24-17-25(33-32(24)36(45)43(37(33)46)22-13-11-21(40)12-14-22)34(31)50-38-35(30)51-39(47)42(38)18-29(44)41-26-9-5-7-19-6-3-4-8-23(19)26/h3-16,24-25,30-34H,17-18H2,1-2H3,(H,41,44)
• InChIKey: AABWPVZGHKCQKW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide (CID 18859465) is 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4cccc5ccccc45)c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)cc1OC.

What is the InChIKey of 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is AABWPVZGHKCQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32FN3O6S2/c1-48-27-15-10-20(16-28(27)49-2)30-31-24-17-25(33-32(24)36(45)43(37(33)46)22-13-11-21(40)12-14-22)34(31)50-38-35(30)51-39(47)42(38)18-29(44)41-26-9-5-7-19-6-3-4-8-23(19)26/h3-16,24-25,30-34H,17-18H2,1-2H3,(H,41,44).

What are the key properties of 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide?

2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 721.83 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(3,4-dimethoxyphenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 18859465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).