4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one

C19H15FN4O3 — CID 167955461

IUPAC4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOCc1noc(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)n1
InChIInChI=1S/C19H15FN4O3/c1-26-10-17-21-19(27-24-17)14-8-11(6-7-15(14)20)9-16-12-4-2-3-5-13(12)18(25)23-22-16/h2-8H,9-10H2,1H3,(H,23,25)
InChIKeyWKYZMMGPYNFYSY-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.85
Rot. Bonds5

About 4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 167955461) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID167955461
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOCc1noc(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)n1
InChIInChI=1S/C19H15FN4O3/c1-26-10-17-21-19(27-24-17)14-8-11(6-7-15(14)20)9-16-12-4-2-3-5-13(12)18(25)23-22-16/h2-8H,9-10H2,1H3,(H,23,25)
InChIKeyWKYZMMGPYNFYSY-UHFFFAOYSA-N
XLogP2.85
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one (CID 167955461) is 4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one is COCc1noc(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)n1.
What is the InChIKey of 4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is WKYZMMGPYNFYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3/c1-26-10-17-21-19(27-24-17)14-8-11(6-7-15(14)20)9-16-12-4-2-3-5-13(12)18(25)23-22-16/h2-8H,9-10H2,1H3,(H,23,25).
What are the key properties of 4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 366.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 167955461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).