6-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 71610724

IUPAC6-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(c4cccc(F)c4n3Cc3cnc(C(F)(F)F)s3)CC12
InChIInChI=1S/C18H12F4N4O2S/c19-11-3-1-2-9-10-4-12-15(27)24-17(28)26(12)7-13(10)25(14(9)11)6-8-5-23-16(29-8)18(20,21)22/h1-3,5,12H,4,6-7H2,(H,24,27,28)
InChIKeyQYFARIKRGMKVIE-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.28
Rot. Bonds2

About 6-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

6-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 71610724) has the molecular formula C18H12F4N4O2S and a molecular weight of 424.38 g/mol. Its IUPAC name is 6-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 Name6-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 CID71610724
Molecular FormulaC18H12F4N4O2S
Molecular Weight424.38 g/mol
Exact Mass424.06
IUPAC Name6-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(c4cccc(F)c4n3Cc3cnc(C(F)(F)F)s3)CC12
InChIInChI=1S/C18H12F4N4O2S/c19-11-3-1-2-9-10-4-12-15(27)24-17(28)26(12)7-13(10)25(14(9)11)6-8-5-23-16(29-8)18(20,21)22/h1-3,5,12H,4,6-7H2,(H,24,27,28)
InChIKeyQYFARIKRGMKVIE-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 6-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
(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
(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
N-[1-cyclohexyl-2-[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]-2-oxoethyl]-2-(methylamino)propanamide
CID 46182739
[1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963597

Frequently Asked Questions

What is the IUPAC name of 6-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 6-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 71610724) is 6-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 6-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 6-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(c4cccc(F)c4n3Cc3cnc(C(F)(F)F)s3)CC12.
What is the InChIKey of 6-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 QYFARIKRGMKVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O2S/c19-11-3-1-2-9-10-4-12-15(27)24-17(28)26(12)7-13(10)25(14(9)11)6-8-5-23-16(29-8)18(20,21)22/h1-3,5,12H,4,6-7H2,(H,24,27,28).
What are the key properties of 6-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?
6-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 6-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 71610724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).