6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one

C25H24FN3O2 — CID 129042037

IUPAC6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one
SMILESCc1cc(Cn2ncc3cc(C(C)(C)C)cc(F)c3c2=O)ccc1-c1cc[nH]c(=O)c1
InChIInChI=1S/C25H24FN3O2/c1-15-9-16(5-6-20(15)17-7-8-27-22(30)11-17)14-29-24(31)23-18(13-28-29)10-19(12-21(23)26)25(2,3)4/h5-13H,14H2,1-4H3,(H,27,30)
InChIKeyVUDYDDRJPUSODC-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.55
Rot. Bonds3

About 6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one (PubChem CID 129042037) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one
PubChem CID129042037
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one
SMILESCc1cc(Cn2ncc3cc(C(C)(C)C)cc(F)c3c2=O)ccc1-c1cc[nH]c(=O)c1
InChIInChI=1S/C25H24FN3O2/c1-15-9-16(5-6-20(15)17-7-8-27-22(30)11-17)14-29-24(31)23-18(13-28-29)10-19(12-21(23)26)25(2,3)4/h5-13H,14H2,1-4H3,(H,27,30)
InChIKeyVUDYDDRJPUSODC-UHFFFAOYSA-N
XLogP4.55
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one (CID 129042037) is 6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one is Cc1cc(Cn2ncc3cc(C(C)(C)C)cc(F)c3c2=O)ccc1-c1cc[nH]c(=O)c1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one?
The InChIKey is VUDYDDRJPUSODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-15-9-16(5-6-20(15)17-7-8-27-22(30)11-17)14-29-24(31)23-18(13-28-29)10-19(12-21(23)26)25(2,3)4/h5-13H,14H2,1-4H3,(H,27,30).
What are the key properties of 6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one has a molecular weight of 417.48 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one is sourced from PubChem (CID 129042037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).