N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide

C23H26FN5O5 — CID 156590970

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2NC3N(CCN3c3ccc(F)cc3)C(=O)C2=O)cc1OC
InChIInChI=1S/C23H26FN5O5/c1-33-18-8-3-15(13-19(18)34-2)9-10-25-20(30)14-29-22(32)21(31)28-12-11-27(23(28)26-29)17-6-4-16(24)5-7-17/h3-8,13,23,26H,9-12,14H2,1-2H3,(H,25,30)
InChIKeyFJTZLLPNOQPPLA-UHFFFAOYSA-N
MW471.49 g/mol
LogP0.48
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide (PubChem CID 156590970) has the molecular formula C23H26FN5O5 and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
PubChem CID156590970
Molecular FormulaC23H26FN5O5
Molecular Weight471.49 g/mol
Exact Mass471.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2NC3N(CCN3c3ccc(F)cc3)C(=O)C2=O)cc1OC
InChIInChI=1S/C23H26FN5O5/c1-33-18-8-3-15(13-19(18)34-2)9-10-25-20(30)14-29-22(32)21(31)28-12-11-27(23(28)26-29)17-6-4-16(24)5-7-17/h3-8,13,23,26H,9-12,14H2,1-2H3,(H,25,30)
InChIKeyFJTZLLPNOQPPLA-UHFFFAOYSA-N
XLogP0.48
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7336900
2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43065877
2-(4-aminopiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119908061
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]acetamide
CID 60502651
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 175667223
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73340843
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)butanamide
CID 46532046
N'-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108949762
1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909301
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 47006373
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 4732371
2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17401180

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide (CID 156590970) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is COc1ccc(CCNC(=O)CN2NC3N(CCN3c3ccc(F)cc3)C(=O)C2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The InChIKey is FJTZLLPNOQPPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O5/c1-33-18-8-3-15(13-19(18)34-2)9-10-25-20(30)14-29-22(32)21(31)28-12-11-27(23(28)26-29)17-6-4-16(24)5-7-17/h3-8,13,23,26H,9-12,14H2,1-2H3,(H,25,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide has a molecular weight of 471.49 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is sourced from PubChem (CID 156590970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).