4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C26H20FN3O3 — CID 91061884

IUPAC4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(-n3c(O)cc(Cc4ccccc4)c3O)c2)c2ccccc12
InChIInChI=1S/C26H20FN3O3/c27-21-11-10-17(13-22-19-8-4-5-9-20(19)25(32)29-28-22)14-23(21)30-24(31)15-18(26(30)33)12-16-6-2-1-3-7-16/h1-11,14-15,31,33H,12-13H2,(H,29,32)
InChIKeyUBDWJBVPOBEJCV-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.45
Rot. Bonds5

About 4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 91061884) has the molecular formula C26H20FN3O3 and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID91061884
Molecular FormulaC26H20FN3O3
Molecular Weight441.46 g/mol
Exact Mass441.15
IUPAC Name4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(-n3c(O)cc(Cc4ccccc4)c3O)c2)c2ccccc12
InChIInChI=1S/C26H20FN3O3/c27-21-11-10-17(13-22-19-8-4-5-9-20(19)25(32)29-28-22)14-23(21)30-24(31)15-18(26(30)33)12-16-6-2-1-3-7-16/h1-11,14-15,31,33H,12-13H2,(H,29,32)
InChIKeyUBDWJBVPOBEJCV-UHFFFAOYSA-N
XLogP4.45
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 91061884) is 4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc(F)c(-n3c(O)cc(Cc4ccccc4)c3O)c2)c2ccccc12.
What is the InChIKey of 4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is UBDWJBVPOBEJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3/c27-21-11-10-17(13-22-19-8-4-5-9-20(19)25(32)29-28-22)14-23(21)30-24(31)15-18(26(30)33)12-16-6-2-1-3-7-16/h1-11,14-15,31,33H,12-13H2,(H,29,32).
What are the key properties of 4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 441.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 91061884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).