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

C29H27F2N3O2S — CID 46340517

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

7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340517) has the molecular formula C29H27F2N3O2S and a molecular weight of 519.62 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-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: 7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 46340517
• Molecular Formula: C29H27F2N3O2S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: 7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCOc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cc(F)cc(F)c1
• InChI: InChI=1S/C29H27F2N3O2S/c1-2-36-25-11-5-4-9-23(25)32-29(35)34-17-22-21-8-3-6-12-26(21)37-28(22)33-13-7-10-24(33)27(34)18-14-19(30)16-20(31)15-18/h4-5,7,9-11,13-16,27H,2-3,6,8,12,17H2,1H3,(H,32,35)
• InChIKey: FROUDCLQKUOYFQ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-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 7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340517) is 7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-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 7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-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 7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cc(F)cc(F)c1.

What is the InChIKey of 7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-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 FROUDCLQKUOYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O2S/c1-2-36-25-11-5-4-9-23(25)32-29(35)34-17-22-21-8-3-6-12-26(21)37-28(22)33-13-7-10-24(33)27(34)18-14-19(30)16-20(31)15-18/h4-5,7,9-11,13-16,27H,2-3,6,8,12,17H2,1H3,(H,32,35).

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

7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-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 519.62 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-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 46340517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).