6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one

C23H15F2N3O — CID 22268228

IUPAC6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one
SMILESO=c1cc2ncc(C#CCc3ccccc3)nc2cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H15F2N3O/c24-19-10-9-17(11-20(19)25)14-28-15-22-21(12-23(28)29)26-13-18(27-22)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-13,15H,7,14H2
InChIKeyBVOIUXVROAEIMY-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.71
Rot. Bonds3

About 6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one

6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one (PubChem CID 22268228) has the molecular formula C23H15F2N3O and a molecular weight of 387.39 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one
PubChem CID22268228
Molecular FormulaC23H15F2N3O
Molecular Weight387.39 g/mol
Exact Mass387.12
IUPAC Name6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one
SMILESO=c1cc2ncc(C#CCc3ccccc3)nc2cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H15F2N3O/c24-19-10-9-17(11-20(19)25)14-28-15-22-21(12-23(28)29)26-13-18(27-22)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-13,15H,7,14H2
InChIKeyBVOIUXVROAEIMY-UHFFFAOYSA-N
XLogP3.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one?
The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one (CID 22268228) is 6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one?
The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one is O=c1cc2ncc(C#CCc3ccccc3)nc2cn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one?
The InChIKey is BVOIUXVROAEIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O/c24-19-10-9-17(11-20(19)25)14-28-15-22-21(12-23(28)29)26-13-18(27-22)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-13,15H,7,14H2.
What are the key properties of 6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one?
6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one has a molecular weight of 387.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methyl]-3-(3-phenylprop-1-ynyl)pyrido[3,4-b]pyrazin-7-one is sourced from PubChem (CID 22268228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).