1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone

C26H24F2N6O2S — CID 123223446

About 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 123223446) has the molecular formula C26H24F2N6O2S and a molecular weight of 522.58 g/mol. Its IUPAC name is 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 123223446
• Molecular Formula: C26H24F2N6O2S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.16
• IUPAC Name: 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone
• SMILES: CC(=O)N1CCCN(c2ccc3c(n2)-c2cc(-c4ncnn4-c4ccc(F)cc4F)sc2CCO3)CC1
• InChI: InChI=1S/C26H24F2N6O2S/c1-16(35)32-8-2-9-33(11-10-32)24-6-5-21-25(31-24)18-14-23(37-22(18)7-12-36-21)26-29-15-30-34(26)20-4-3-17(27)13-19(20)28/h3-6,13-15H,2,7-12H2,1H3
• InChIKey: FPRQETGJYAOCBE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone (CID 123223446) is 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc3c(n2)-c2cc(-c4ncnn4-c4ccc(F)cc4F)sc2CCO3)CC1.

What is the InChIKey of 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is FPRQETGJYAOCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O2S/c1-16(35)32-8-2-9-33(11-10-32)24-6-5-21-25(31-24)18-14-23(37-22(18)7-12-36-21)26-29-15-30-34(26)20-4-3-17(27)13-19(20)28/h3-6,13-15H,2,7-12H2,1H3.

What are the key properties of 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone?

1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 522.58 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 123223446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).