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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Related Compounds

CID 9976236
CID 9976236
CID 10067536
CID 10067536
CID 10317914
CID 10317914
CID 21089192
CID 21089192
CID 22268234
CID 22268234
CID 22268260
CID 22268260
CID 22509055
CID 22509055
CID 141315303
CID 141315303
CID 142490591
CID 142490591
CID 102113901
CID 102113901
CID 166213856
CID 166213856
CID 22268242
CID 22268242

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).