8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate

C20H16Cl2F4N6O4 — CID 87462159

IUPAC8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1C[C@@H]2C[C@H]1C[NH2+]2
InChIInChI=1S/C18H15Cl2FN6O2.C2HF3O2/c19-14-15(20)27-16(23-14)13(24-25-18(27)29)4-8-1-2-12(21)11(3-8)17(28)26-7-9-5-10(26)6-22-9;3-2(4,5)1(6)7/h1-3,9-10,22H,4-7H2,(H,25,29);(H,6,7)/t9-,10-;/m0./s1
InChIKeyUTEQGTITPBSPBM-IYPAPVHQSA-N
MW551.28 g/mol
LogP-0.09
Rot. Bonds3

About 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate

8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate (PubChem CID 87462159) has the molecular formula C20H16Cl2F4N6O4 and a molecular weight of 551.28 g/mol. Its IUPAC name is 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate
PubChem CID87462159
Molecular FormulaC20H16Cl2F4N6O4
Molecular Weight551.28 g/mol
Exact Mass550.05
IUPAC Name8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1C[C@@H]2C[C@H]1C[NH2+]2
InChIInChI=1S/C18H15Cl2FN6O2.C2HF3O2/c19-14-15(20)27-16(23-14)13(24-25-18(27)29)4-8-1-2-12(21)11(3-8)17(28)26-7-9-5-10(26)6-22-9;3-2(4,5)1(6)7/h1-3,9-10,22H,4-7H2,(H,25,29);(H,6,7)/t9-,10-;/m0./s1
InChIKeyUTEQGTITPBSPBM-IYPAPVHQSA-N
XLogP-0.09
TPSA140.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate with MolForge

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Related Compounds

8-[[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one
CID 24985399
2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one
CID 87461643
[5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate
CID 87463435
2,3-dichloro-8-[[3-(2,8-diazaspiro[4.5]decane-8-carbonyl)-4-fluorophenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one
CID 24985057
[1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87462359
[4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87461898
4-[[3-[4-(azetidin-1-ium-3-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87541265
4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 67816353
[1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate
CID 87595410
4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87541384
6,7-dichloro-4-[[4-fluoro-3-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87541241
6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87541359

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate?
The IUPAC name of 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate (CID 87462159) is 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate?
The canonical SMILES for 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1C[C@@H]2C[C@H]1C[NH2+]2.
What is the InChIKey of 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate?
The InChIKey is UTEQGTITPBSPBM-IYPAPVHQSA-N. The full InChI is InChI=1S/C18H15Cl2FN6O2.C2HF3O2/c19-14-15(20)27-16(23-14)13(24-25-18(27)29)4-8-1-2-12(21)11(3-8)17(28)26-7-9-5-10(26)6-22-9;3-2(4,5)1(6)7/h1-3,9-10,22H,4-7H2,(H,25,29);(H,6,7)/t9-,10-;/m0./s1.
What are the key properties of 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate?
8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate has a molecular weight of 551.28 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87462159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).