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

C18H14ClFN2O3 — CID 22520458

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione
SMILESCOc1cccc(-n2ccn(Cc3c(F)cccc3Cl)c(=O)c2=O)c1
InChIInChI=1S/C18H14ClFN2O3/c1-25-13-5-2-4-12(10-13)22-9-8-21(17(23)18(22)24)11-14-15(19)6-3-7-16(14)20/h2-10H,11H2,1H3
InChIKeyBGCMJZDDCFMGRJ-UHFFFAOYSA-N
MW360.77 g/mol
LogP2.85
Rot. Bonds4

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

1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione (PubChem CID 22520458) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione
PubChem CID22520458
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione
SMILESCOc1cccc(-n2ccn(Cc3c(F)cccc3Cl)c(=O)c2=O)c1
InChIInChI=1S/C18H14ClFN2O3/c1-25-13-5-2-4-12(10-13)22-9-8-21(17(23)18(22)24)11-14-15(19)6-3-7-16(14)20/h2-10H,11H2,1H3
InChIKeyBGCMJZDDCFMGRJ-UHFFFAOYSA-N
XLogP2.85
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione (CID 22520458) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione is COc1cccc(-n2ccn(Cc3c(F)cccc3Cl)c(=O)c2=O)c1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione?
The InChIKey is BGCMJZDDCFMGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c1-25-13-5-2-4-12(10-13)22-9-8-21(17(23)18(22)24)11-14-15(19)6-3-7-16(14)20/h2-10H,11H2,1H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione?
1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione has a molecular weight of 360.77 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione is sourced from PubChem (CID 22520458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).