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

C28H26FN3O2S — CID 92716455

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

(7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92716455) has the molecular formula C28H26FN3O2S and a molecular weight of 487.60 g/mol. Its IUPAC name is (7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-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: (7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92716455
• Molecular Formula: C28H26FN3O2S
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.17
• IUPAC Name: (7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H26FN3O2S/c1-34-21-14-12-20(13-15-21)30-28(33)32-17-23-22-5-2-3-7-25(22)35-27(23)31-16-4-6-24(31)26(32)18-8-10-19(29)11-9-18/h4,6,8-16,26H,2-3,5,7,17H2,1H3,(H,30,33)/t26-/m0/s1
• InChIKey: JUNOKVZBMMPGBZ-SANMLTNESA-N
• XLogP: 6.70
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-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 (7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92716455) is (7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-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 (7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-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 (7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(F)cc2)cc1.

What is the InChIKey of (7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-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 JUNOKVZBMMPGBZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H26FN3O2S/c1-34-21-14-12-20(13-15-21)30-28(33)32-17-23-22-5-2-3-7-25(22)35-27(23)31-16-4-6-24(31)26(32)18-8-10-19(29)11-9-18/h4,6,8-16,26H,2-3,5,7,17H2,1H3,(H,30,33)/t26-/m0/s1.

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

(7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-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 487.60 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-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 92716455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).