2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one

C26H16F3N3O2 — CID 10095719

IUPAC2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one
SMILESO=c1c2cccc(F)c2cc(-c2ccc(Oc3cnccn3)cc2)n1Cc1ccc(F)cc1F
InChIInChI=1S/C26H16F3N3O2/c27-18-7-4-17(23(29)12-18)15-32-24(13-21-20(26(32)33)2-1-3-22(21)28)16-5-8-19(9-6-16)34-25-14-30-10-11-31-25/h1-14H,15H2
InChIKeyLQBUSNUPEBZZIJ-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.72
Rot. Bonds5

About 2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one

2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one (PubChem CID 10095719) has the molecular formula C26H16F3N3O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one
PubChem CID10095719
Molecular FormulaC26H16F3N3O2
Molecular Weight459.43 g/mol
Exact Mass459.12
IUPAC Name2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one
SMILESO=c1c2cccc(F)c2cc(-c2ccc(Oc3cnccn3)cc2)n1Cc1ccc(F)cc1F
InChIInChI=1S/C26H16F3N3O2/c27-18-7-4-17(23(29)12-18)15-32-24(13-21-20(26(32)33)2-1-3-22(21)28)16-5-8-19(9-6-16)34-25-14-30-10-11-31-25/h1-14H,15H2
InChIKeyLQBUSNUPEBZZIJ-UHFFFAOYSA-N
XLogP5.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one (CID 10095719) is 2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one is O=c1c2cccc(F)c2cc(-c2ccc(Oc3cnccn3)cc2)n1Cc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one?
The InChIKey is LQBUSNUPEBZZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N3O2/c27-18-7-4-17(23(29)12-18)15-32-24(13-21-20(26(32)33)2-1-3-22(21)28)16-5-8-19(9-6-16)34-25-14-30-10-11-31-25/h1-14H,15H2.
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one?
2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one has a molecular weight of 459.43 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-5-fluoro-3-(4-pyrazin-2-yloxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 10095719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).