3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one

C₂₉H₂₇F₃N₈O₃S — CID 172588001

About 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one

3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one (PubChem CID 172588001) has the molecular formula C₂₉H₂₇F₃N₈O₃S and a molecular weight of 624.65 g/mol. Its IUPAC name is 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one
• PubChem CID: 172588001
• Molecular Formula: C₂₉H₂₇F₃N₈O₃S
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.19
• IUPAC Name: 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one
• SMILES: Cc1cc2[nH]ncc2c(-c2nccc3c2sc2nc(OCCN4CCOC4=O)nc(N4CC5CCC(C4)N5)c23)c1C(F)(F)F
• InChI: InChI=1S/C29H27F3N8O3S/c1-14-10-19-18(11-34-38-19)20(22(14)29(30,31)32)23-24-17(4-5-33-23)21-25(40-12-15-2-3-16(13-40)35-15)36-27(37-26(21)44-24)42-8-6-39-7-9-43-28(39)41/h4-5,10-11,15-16,35H,2-3,6-9,12-13H2,1H3,(H,34,38)
• InChIKey: UGOKGKNFPJOONY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one (CID 172588001) is 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one is Cc1cc2[nH]ncc2c(-c2nccc3c2sc2nc(OCCN4CCOC4=O)nc(N4CC5CCC(C4)N5)c23)c1C(F)(F)F.

What is the InChIKey of 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one?

The InChIKey is UGOKGKNFPJOONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O3S/c1-14-10-19-18(11-34-38-19)20(22(14)29(30,31)32)23-24-17(4-5-33-23)21-25(40-12-15-2-3-16(13-40)35-15)36-27(37-26(21)44-24)42-8-6-39-7-9-43-28(39)41/h4-5,10-11,15-16,35H,2-3,6-9,12-13H2,1H3,(H,34,38).

What are the key properties of 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one?

3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 624.65 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 172588001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172588001 — identifiers, structure, computed properties (public domain)

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