N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C28H25F2N3OS — CID 46340554

About N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340554) has the molecular formula C28H25F2N3OS and a molecular weight of 489.59 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 46340554
• Molecular Formula: C28H25F2N3OS
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(F)c2)cc1F
• InChI: InChI=1S/C28H25F2N3OS/c1-17-11-12-20(15-23(17)30)31-28(34)33-16-22-21-8-2-3-10-25(21)35-27(22)32-13-5-9-24(32)26(33)18-6-4-7-19(29)14-18/h4-7,9,11-15,26H,2-3,8,10,16H2,1H3,(H,31,34)
• InChIKey: BIXYCUAYSNMMSX-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340554) is N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(F)c2)cc1F.

What is the InChIKey of N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is BIXYCUAYSNMMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3OS/c1-17-11-12-20(15-23(17)30)31-28(34)33-16-22-21-8-2-3-10-25(21)35-27(22)32-13-5-9-24(32)26(33)18-6-4-7-19(29)14-18/h4-7,9,11-15,26H,2-3,8,10,16H2,1H3,(H,31,34).

What are the key properties of N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 7.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).