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

C19H17Cl2FN6O2 — CID 24985399

IUPAC8-[[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
SMILESO=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CC2CNCC2C1
InChIInChI=1S/C19H17Cl2FN6O2/c20-15-16(21)28-17(24-15)14(25-26-19(28)30)4-9-1-2-13(22)12(3-9)18(29)27-7-10-5-23-6-11(10)8-27/h1-3,10-11,23H,4-8H2,(H,26,30)
InChIKeyQXMAHJDTQITGNB-UHFFFAOYSA-N
MW451.29 g/mol
LogP1.75
Rot. Bonds3

About 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

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 (PubChem CID 24985399) has the molecular formula C19H17Cl2FN6O2 and a molecular weight of 451.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[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
PubChem CID24985399
Molecular FormulaC19H17Cl2FN6O2
Molecular Weight451.29 g/mol
Exact Mass450.08
IUPAC Name8-[[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
SMILESO=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CC2CNCC2C1
InChIInChI=1S/C19H17Cl2FN6O2/c20-15-16(21)28-17(24-15)14(25-26-19(28)30)4-9-1-2-13(22)12(3-9)18(29)27-7-10-5-23-6-11(10)8-27/h1-3,10-11,23H,4-8H2,(H,26,30)
InChIKeyQXMAHJDTQITGNB-UHFFFAOYSA-N
XLogP1.75
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[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
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
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
[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-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
4-[[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56832818
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 126699570
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CC2CNCC2C1.
What is the InChIKey of 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?
The InChIKey is QXMAHJDTQITGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN6O2/c20-15-16(21)28-17(24-15)14(25-26-19(28)30)4-9-1-2-13(22)12(3-9)18(29)27-7-10-5-23-6-11(10)8-27/h1-3,10-11,23H,4-8H2,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 451.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24985399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).