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

IUPAC3-[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
SMILESCc1cc2[nH]ncc2c(-c2nccc3c2sc2nc(OCCN4CCOC4=O)nc(N4CC5CCC(C4)N5)c23)c1C(F)(F)F
InChIInChI=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)
InChIKeyUGOKGKNFPJOONY-UHFFFAOYSA-N
MW624.65 g/mol
LogP4.88
Rot. Bonds6

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 Name3-[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 CID172588001
Molecular FormulaC29H27F3N8O3S
Molecular Weight624.65 g/mol
Exact Mass624.19
IUPAC Name3-[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
SMILESCc1cc2[nH]ncc2c(-c2nccc3c2sc2nc(OCCN4CCOC4=O)nc(N4CC5CCC(C4)N5)c23)c1C(F)(F)F
InChIInChI=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)
InChIKeyUGOKGKNFPJOONY-UHFFFAOYSA-N
XLogP4.88
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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]oxymethyl]oxolane-2-carbonitrile
CID 172588251
3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 172587955
1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]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]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine
CID 172588326
3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane
CID 172588032
(2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[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]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 178018625
[4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane
CID 178018596
N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-3-amine
CID 172588403
tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172588187
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline;formic acid
CID 175974657
(6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol
CID 171568130
tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178018899
tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178018622

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).