4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C18H12F4N4O2S — CID 71610580

IUPAC4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESO=C1NC(=O)N2Cc3c(c4cc(F)ccc4n3Cc3cnc(C(F)(F)F)s3)CC12
InChIInChI=1S/C18H12F4N4O2S/c19-8-1-2-12-10(3-8)11-4-13-15(27)24-17(28)26(13)7-14(11)25(12)6-9-5-23-16(29-9)18(20,21)22/h1-3,5,13H,4,6-7H2,(H,24,27,28)
InChIKeyJJZBUWMCPWALKK-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.28
Rot. Bonds2

About 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 71610580) has the molecular formula C18H12F4N4O2S and a molecular weight of 424.38 g/mol. Its IUPAC name is 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID71610580
Molecular FormulaC18H12F4N4O2S
Molecular Weight424.38 g/mol
Exact Mass424.06
IUPAC Name4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESO=C1NC(=O)N2Cc3c(c4cc(F)ccc4n3Cc3cnc(C(F)(F)F)s3)CC12
InChIInChI=1S/C18H12F4N4O2S/c19-8-1-2-12-10(3-8)11-4-13-15(27)24-17(28)26(13)7-14(11)25(12)6-9-5-23-16(29-9)18(20,21)22/h1-3,5,13H,4,6-7H2,(H,24,27,28)
InChIKeyJJZBUWMCPWALKK-UHFFFAOYSA-N
XLogP3.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione with MolForge

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Related Compounds

(6S,8aS)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338513
(6S,8aS)-2-[(2R)-2-amino-3-(1H-indol-2-yl)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44453680
(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71042522
3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
CID 118103566
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
CID 71042432
2-(1-methyl-1H-indol-3-yl)-N-(1-(thiazol-2-yl)pyrrolidin-3-yl)acetamide
CID 76149142
(5S)-5-(1H-indol-3-ylmethyl)-3-thiophen-2-ylimidazolidine-2,4-dione
CID 71200804
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]acetamide
CID 41604958
(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126460639
(2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
CID 166636322
(3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
CID 14151995
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45137200

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 71610580) is 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is O=C1NC(=O)N2Cc3c(c4cc(F)ccc4n3Cc3cnc(C(F)(F)F)s3)CC12.
What is the InChIKey of 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is JJZBUWMCPWALKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O2S/c19-8-1-2-12-10(3-8)11-4-13-15(27)24-17(28)26(13)7-14(11)25(12)6-9-5-23-16(29-9)18(20,21)22/h1-3,5,13H,4,6-7H2,(H,24,27,28).
What are the key properties of 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 424.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 71610580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).