1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione

C19H14ClFN2O4 — CID 7286789

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione
SMILESO=c1c(=O)n(-c2ccc3c(c2)OCCO3)ccn1Cc1c(F)cccc1Cl
InChIInChI=1S/C19H14ClFN2O4/c20-14-2-1-3-15(21)13(14)11-22-6-7-23(19(25)18(22)24)12-4-5-16-17(10-12)27-9-8-26-16/h1-7,10H,8-9,11H2
InChIKeyMGPWHGBCZGSKRJ-UHFFFAOYSA-N
MW388.78 g/mol
LogP2.61
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione

1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione (PubChem CID 7286789) has the molecular formula C19H14ClFN2O4 and a molecular weight of 388.78 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione
PubChem CID7286789
Molecular FormulaC19H14ClFN2O4
Molecular Weight388.78 g/mol
Exact Mass388.06
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione
SMILESO=c1c(=O)n(-c2ccc3c(c2)OCCO3)ccn1Cc1c(F)cccc1Cl
InChIInChI=1S/C19H14ClFN2O4/c20-14-2-1-3-15(21)13(14)11-22-6-7-23(19(25)18(22)24)12-4-5-16-17(10-12)27-9-8-26-16/h1-7,10H,8-9,11H2
InChIKeyMGPWHGBCZGSKRJ-UHFFFAOYSA-N
XLogP2.61
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione (CID 7286789) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione is O=c1c(=O)n(-c2ccc3c(c2)OCCO3)ccn1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione?
The InChIKey is MGPWHGBCZGSKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O4/c20-14-2-1-3-15(21)13(14)11-22-6-7-23(19(25)18(22)24)12-4-5-16-17(10-12)27-9-8-26-16/h1-7,10H,8-9,11H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione?
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione has a molecular weight of 388.78 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2,3-dione is sourced from PubChem (CID 7286789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).