N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide

C20H16FN3O5 — CID 51370128

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide
SMILESCc1ccc(F)cc1-n1ccn(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1=O
InChIInChI=1S/C20H16FN3O5/c1-12-2-3-13(21)8-15(12)24-7-6-23(19(26)20(24)27)10-18(25)22-14-4-5-16-17(9-14)29-11-28-16/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyCMWBPOUJPGDFMT-UHFFFAOYSA-N
MW397.36 g/mol
LogP1.81
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide (PubChem CID 51370128) has the molecular formula C20H16FN3O5 and a molecular weight of 397.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide
PubChem CID51370128
Molecular FormulaC20H16FN3O5
Molecular Weight397.36 g/mol
Exact Mass397.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide
SMILESCc1ccc(F)cc1-n1ccn(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1=O
InChIInChI=1S/C20H16FN3O5/c1-12-2-3-13(21)8-15(12)24-7-6-23(19(26)20(24)27)10-18(25)22-14-4-5-16-17(9-14)29-11-28-16/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyCMWBPOUJPGDFMT-UHFFFAOYSA-N
XLogP1.81
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928878
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
CID 95917524
N-(4-butylphenyl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 51370146
2-[4-(3,4-dimethylphenyl)-2,3-dioxopyrazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22520390
N-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)-2-oxo-1,3-oxazol-3-yl]acetamide
CID 53180480
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-4-oxoquinolin-1-yl)acetamide
CID 100744676
N-(1,3-benzodioxol-5-yl)-2-[1-[(3-fluorophenyl)methyl]-7-oxopyrrolo[2,3-c]pyridin-6-yl]acetamide
CID 53164348
N-(1,3-benzodioxol-5-yl)-2-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetamide
CID 102558213
N-(3,4-dimethylphenyl)-2-(2,3-dioxo-4-phenylpyrazin-1-yl)acetamide
CID 7183401
2-[4-(2-methylphenyl)-2,3-dioxopyrazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 30565603
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide (CID 51370128) is N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide is Cc1ccc(F)cc1-n1ccn(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The InChIKey is CMWBPOUJPGDFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5/c1-12-2-3-13(21)8-15(12)24-7-6-23(19(26)20(24)27)10-18(25)22-14-4-5-16-17(9-14)29-11-28-16/h2-9H,10-11H2,1H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide has a molecular weight of 397.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide is sourced from PubChem (CID 51370128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).