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

C20H16FN3O3 — CID 90763281

IUPAC4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCc1cc(O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c1O
InChIInChI=1S/C20H16FN3O3/c1-11-8-18(25)24(20(11)27)17-10-12(6-7-15(17)21)9-16-13-4-2-3-5-14(13)19(26)23-22-16/h2-8,10,25,27H,9H2,1H3,(H,23,26)
InChIKeyFEJFVDZTEDPOTA-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.16
Rot. Bonds3

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

4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 90763281) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is 4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID90763281
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Name4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCc1cc(O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c1O
InChIInChI=1S/C20H16FN3O3/c1-11-8-18(25)24(20(11)27)17-10-12(6-7-15(17)21)9-16-13-4-2-3-5-14(13)19(26)23-22-16/h2-8,10,25,27H,9H2,1H3,(H,23,26)
InChIKeyFEJFVDZTEDPOTA-UHFFFAOYSA-N
XLogP3.16
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 90763281) is 4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Cc1cc(O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c1O.
What is the InChIKey of 4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is FEJFVDZTEDPOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c1-11-8-18(25)24(20(11)27)17-10-12(6-7-15(17)21)9-16-13-4-2-3-5-14(13)19(26)23-22-16/h2-8,10,25,27H,9H2,1H3,(H,23,26).
What are the key properties of 4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 365.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 90763281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).