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

C20H20FN5O3 — CID 167997453

IUPAC2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN1NC2N(CCN2c2ccccc2)C(=O)C1=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H20FN5O3/c21-15-8-6-14(7-9-15)12-22-17(27)13-26-19(29)18(28)25-11-10-24(20(25)23-26)16-4-2-1-3-5-16/h1-9,20,23H,10-13H2,(H,22,27)
InChIKeyNROSFJVNZNDNOG-UHFFFAOYSA-N
MW397.41 g/mol
LogP0.42
Rot. Bonds5

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

2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 167997453) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID167997453
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN1NC2N(CCN2c2ccccc2)C(=O)C1=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H20FN5O3/c21-15-8-6-14(7-9-15)12-22-17(27)13-26-19(29)18(28)25-11-10-24(20(25)23-26)16-4-2-1-3-5-16/h1-9,20,23H,10-13H2,(H,22,27)
InChIKeyNROSFJVNZNDNOG-UHFFFAOYSA-N
XLogP0.42
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 41456048
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 4287057
N-[(4-fluorophenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905972
2-(2,3-dioxo-4-phenylpyrazin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 95921594
1-[2-(benzylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 52682822
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
N-[(4-fluorophenyl)methyl]-2-[4-[(2-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063897
N-[(4-fluorophenyl)methyl]-2-oxo-1-phenylimidazolidine-4-carboxamide
CID 134793482
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46162316
N-[(4-fluorophenyl)methyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 2546535
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 110082547

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide (CID 167997453) is 2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide is O=C(CN1NC2N(CCN2c2ccccc2)C(=O)C1=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is NROSFJVNZNDNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c21-15-8-6-14(7-9-15)12-22-17(27)13-26-19(29)18(28)25-11-10-24(20(25)23-26)16-4-2-1-3-5-16/h1-9,20,23H,10-13H2,(H,22,27).
What are the key properties of 2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide?
2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 397.41 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 167997453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).