2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)acetamide

C38H36FN3O4S2 — CID 18859624

About 2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)acetamide

2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)acetamide (PubChem CID 18859624) 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-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-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)acetamide
• PubChem CID: 18859624
• Molecular Formula: C38H36FN3O4S2
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.21
• IUPAC Name: 2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(C(C)(C)C)cc2)C2C4CC(C2S3)C2C(=O)N(c3ccc(F)cc3)C(=O)C42)c1
• InChI: InChI=1S/C38H36FN3O4S2/c1-19-6-5-7-23(16-19)40-27(43)18-41-36-33(48-37(41)46)28(20-8-10-21(11-9-20)38(2,3)4)29-25-17-26(32(29)47-36)31-30(25)34(44)42(35(31)45)24-14-12-22(39)13-15-24/h5-16,25-26,28-32H,17-18H2,1-4H3,(H,40,43)
• InChIKey: ULPWKMUHQHTULE-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-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-(3-methylphenyl)acetamide?

The IUPAC name of 2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)acetamide (CID 18859624) is 2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(C(C)(C)C)cc2)C2C4CC(C2S3)C2C(=O)N(c3ccc(F)cc3)C(=O)C42)c1.

What is the InChIKey of 2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)acetamide?

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

2-[9-(4-tert-butylphenyl)-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-(3-methylphenyl)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-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-(3-methylphenyl)acetamide is sourced from PubChem (CID 18859624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).