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

C26H29F2N3O2S — CID 20948039

About 7-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-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-(3-ethoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 20948039) has the molecular formula C26H29F2N3O2S and a molecular weight of 485.60 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-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-(3-ethoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 20948039
• Molecular Formula: C26H29F2N3O2S
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.19
• IUPAC Name: 7-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCOCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cc(F)cc(F)c1
• InChI: InChI=1S/C26H29F2N3O2S/c1-2-33-12-6-10-29-26(32)31-16-21-20-7-3-4-9-23(20)34-25(21)30-11-5-8-22(30)24(31)17-13-18(27)15-19(28)14-17/h5,8,11,13-15,24H,2-4,6-7,9-10,12,16H2,1H3,(H,29,32)
• InChIKey: LOKSQOHIFAWUEZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-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-(3-ethoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 20948039) is 7-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-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-(3-ethoxypropyl)-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-(3-ethoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cc(F)cc(F)c1.

What is the InChIKey of 7-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-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 LOKSQOHIFAWUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O2S/c1-2-33-12-6-10-29-26(32)31-16-21-20-7-3-4-9-23(20)34-25(21)30-11-5-8-22(30)24(31)17-13-18(27)15-19(28)14-17/h5,8,11,13-15,24H,2-4,6-7,9-10,12,16H2,1H3,(H,29,32).

What are the key properties of 7-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-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-(3-ethoxypropyl)-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 485.60 g/mol, XLogP of 5.74, 6 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-(3-ethoxypropyl)-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 20948039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).