2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C15H12ClFN2O4 — CID 54691386

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESO=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN2O4/c16-9-5-8(1-2-10(9)17)7-18-3-4-19-12(21)6-11(20)14(22)13(19)15(18)23/h1-2,5-6,20,22H,3-4,7H2
InChIKeyNNXBNFFXSZUCOX-UHFFFAOYSA-N
MW338.72 g/mol
LogP1.71
Rot. Bonds2

About 2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 54691386) has the molecular formula C15H12ClFN2O4 and a molecular weight of 338.72 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID54691386
Molecular FormulaC15H12ClFN2O4
Molecular Weight338.72 g/mol
Exact Mass338.05
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESO=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN2O4/c16-9-5-8(1-2-10(9)17)7-18-3-4-19-12(21)6-11(20)14(22)13(19)15(18)23/h1-2,5-6,20,22H,3-4,7H2
InChIKeyNNXBNFFXSZUCOX-UHFFFAOYSA-N
XLogP1.71
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 54691386) is 2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is NNXBNFFXSZUCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O4/c16-9-5-8(1-2-10(9)17)7-18-3-4-19-12(21)6-11(20)14(22)13(19)15(18)23/h1-2,5-6,20,22H,3-4,7H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 338.72 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 54691386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).