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

C28H25F2N3O2S — CID 92724777

About (7S)-7-(3,5-difluorophenyl)-N-(2-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-(3,5-difluorophenyl)-N-(2-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 92724777) has the molecular formula C28H25F2N3O2S and a molecular weight of 505.59 g/mol. Its IUPAC name is (7S)-7-(3,5-difluorophenyl)-N-(2-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-(3,5-difluorophenyl)-N-(2-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: 92724777
• Molecular Formula: C28H25F2N3O2S
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.16
• IUPAC Name: (7S)-7-(3,5-difluorophenyl)-N-(2-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cc(F)cc(F)c1
• InChI: InChI=1S/C28H25F2N3O2S/c1-35-24-10-4-3-8-22(24)31-28(34)33-16-21-20-7-2-5-11-25(20)36-27(21)32-12-6-9-23(32)26(33)17-13-18(29)15-19(30)14-17/h3-4,6,8-10,12-15,26H,2,5,7,11,16H2,1H3,(H,31,34)/t26-/m0/s1
• InChIKey: OFAWBKIMGILFRQ-SANMLTNESA-N
• XLogP: 6.84
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3,5-difluorophenyl)-N-(2-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-(3,5-difluorophenyl)-N-(2-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724777) is (7S)-7-(3,5-difluorophenyl)-N-(2-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-(3,5-difluorophenyl)-N-(2-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-(3,5-difluorophenyl)-N-(2-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cc(F)cc(F)c1.

What is the InChIKey of (7S)-7-(3,5-difluorophenyl)-N-(2-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 OFAWBKIMGILFRQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H25F2N3O2S/c1-35-24-10-4-3-8-22(24)31-28(34)33-16-21-20-7-2-5-11-25(20)36-27(21)32-12-6-9-23(32)26(33)17-13-18(29)15-19(30)14-17/h3-4,6,8-10,12-15,26H,2,5,7,11,16H2,1H3,(H,31,34)/t26-/m0/s1.

What are the key properties of (7S)-7-(3,5-difluorophenyl)-N-(2-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-(3,5-difluorophenyl)-N-(2-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 505.59 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3,5-difluorophenyl)-N-(2-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 92724777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).