2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide

C38H36FN3O4S2 — CID 18859596

About 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide

2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide (PubChem CID 18859596) has the molecular formula C38H36FN3O4S2 and a molecular weight of 681.86 g/mol. Its IUPAC name is 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide
• PubChem CID: 18859596
• Molecular Formula: C38H36FN3O4S2
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.21
• IUPAC Name: 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(C(C)(C)C)cc3)c3sc(=O)n(CC(=O)Nc5ccc(F)cc5)c3SC42)cc1
• InChI: InChI=1S/C38H36FN3O4S2/c1-19-5-15-24(16-6-19)42-34(44)30-25-17-26(31(30)35(42)45)32-29(25)28(20-7-9-21(10-8-20)38(2,3)4)33-36(47-32)41(37(46)48-33)18-27(43)40-23-13-11-22(39)12-14-23/h5-16,25-26,28-32H,17-18H2,1-4H3,(H,40,43)
• InChIKey: SFDDZYAFTBCAMP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide (CID 18859596) is 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide is Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(C(C)(C)C)cc3)c3sc(=O)n(CC(=O)Nc5ccc(F)cc5)c3SC42)cc1.

What is the InChIKey of 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide?

The InChIKey is SFDDZYAFTBCAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN3O4S2/c1-19-5-15-24(16-6-19)42-34(44)30-25-17-26(31(30)35(42)45)32-29(25)28(20-7-9-21(10-8-20)38(2,3)4)33-36(47-32)41(37(46)48-33)18-27(43)40-23-13-11-22(39)12-14-23/h5-16,25-26,28-32H,17-18H2,1-4H3,(H,40,43).

What are the key properties of 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide?

2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide has a molecular weight of 681.86 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 18859596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).