N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide

C20H19FN5O4+ — CID 156591185

IUPACN-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide
SMILESCOc1ccc(N2CCN3C(=O)C(=O)[N+](CC(=O)Nc4ccc(F)cc4)=NC32)cc1
InChIInChI=1S/C20H18FN5O4/c1-30-16-8-6-15(7-9-16)24-10-11-25-18(28)19(29)26(23-20(24)25)12-17(27)22-14-4-2-13(21)3-5-14/h2-9,20H,10-12H2,1H3/p+1
InChIKeyQPCWRRCRRXKROA-UHFFFAOYSA-O
MW412.40 g/mol
LogP1.41
Rot. Bonds5

About N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide

N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide (PubChem CID 156591185) has the molecular formula C20H19FN5O4+ and a molecular weight of 412.40 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide
PubChem CID156591185
Molecular FormulaC20H19FN5O4+
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC NameN-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide
SMILESCOc1ccc(N2CCN3C(=O)C(=O)[N+](CC(=O)Nc4ccc(F)cc4)=NC32)cc1
InChIInChI=1S/C20H18FN5O4/c1-30-16-8-6-15(7-9-16)24-10-11-25-18(28)19(29)26(23-20(24)25)12-17(27)22-14-4-2-13(21)3-5-14/h2-9,20H,10-12H2,1H3/p+1
InChIKeyQPCWRRCRRXKROA-UHFFFAOYSA-O
XLogP1.41
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide
CID 156591017
2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 167998578
2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1299581
2-[1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 4548669
N-(4-fluorophenyl)-2-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetamide
CID 55956049
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]acetamide
CID 23603223
2-(4-fluorophenyl)-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide
CID 46069592
2-(N-[2-(4-fluoroanilino)-2-oxoethyl]-4-methoxyanilino)-N-(4-fluorophenyl)acetamide
CID 55483246
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9164992
2-[4-(4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16824551
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide (CID 156591185) is N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide is COc1ccc(N2CCN3C(=O)C(=O)[N+](CC(=O)Nc4ccc(F)cc4)=NC32)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide?
The InChIKey is QPCWRRCRRXKROA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18FN5O4/c1-30-16-8-6-15(7-9-16)24-10-11-25-18(28)19(29)26(23-20(24)25)12-17(27)22-14-4-2-13(21)3-5-14/h2-9,20H,10-12H2,1H3/p+1.
What are the key properties of N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide?
N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide has a molecular weight of 412.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide is sourced from PubChem (CID 156591185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).