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

C35H30FN3O6S2 — CID 18859416

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

2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 18859416) has the molecular formula C35H30FN3O6S2 and a molecular weight of 671.77 g/mol. Its IUPAC name is 2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 18859416
• Molecular Formula: C35H30FN3O6S2
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.16
• IUPAC Name: 2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1OC
• InChI: InChI=1S/C35H30FN3O6S2/c1-44-23-13-8-17(14-24(23)45-2)26-27-21-15-22(29-28(21)32(41)39(33(29)42)20-6-4-3-5-7-20)30(27)46-34-31(26)47-35(43)38(34)16-25(40)37-19-11-9-18(36)10-12-19/h3-14,21-22,26-30H,15-16H2,1-2H3,(H,37,40)
• InChIKey: NNTOKYNAHVXXIB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	5.38
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)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide (CID 18859416) is 2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1OC.

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

The InChIKey is NNTOKYNAHVXXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O6S2/c1-44-23-13-8-17(14-24(23)45-2)26-27-21-15-22(29-28(21)32(41)39(33(29)42)20-6-4-3-5-7-20)30(27)46-34-31(26)47-35(43)38(34)16-25(40)37-19-11-9-18(36)10-12-19/h3-14,21-22,26-30H,15-16H2,1-2H3,(H,37,40).

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

2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 671.77 g/mol, XLogP of 5.38, 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)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 18859416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).