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

C17H10ClFN4O2 — CID 167979942

IUPAC4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2nc(Cc3ccc(F)cc3Cl)no2)c2ccccc12
InChIInChI=1S/C17H10ClFN4O2/c18-13-8-10(19)6-5-9(13)7-14-20-17(25-23-14)15-11-3-1-2-4-12(11)16(24)22-21-15/h1-6,8H,7H2,(H,22,24)
InChIKeyJLTCHZBYHXMSGI-UHFFFAOYSA-N
MW356.74 g/mol
LogP3.36
Rot. Bonds3

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

4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one (PubChem CID 167979942) has the molecular formula C17H10ClFN4O2 and a molecular weight of 356.74 g/mol. Its IUPAC name is 4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
PubChem CID167979942
Molecular FormulaC17H10ClFN4O2
Molecular Weight356.74 g/mol
Exact Mass356.05
IUPAC Name4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2nc(Cc3ccc(F)cc3Cl)no2)c2ccccc12
InChIInChI=1S/C17H10ClFN4O2/c18-13-8-10(19)6-5-9(13)7-14-20-17(25-23-14)15-11-3-1-2-4-12(11)16(24)22-21-15/h1-6,8H,7H2,(H,22,24)
InChIKeyJLTCHZBYHXMSGI-UHFFFAOYSA-N
XLogP3.36
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one (CID 167979942) is 4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2nc(Cc3ccc(F)cc3Cl)no2)c2ccccc12.
What is the InChIKey of 4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
The InChIKey is JLTCHZBYHXMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4O2/c18-13-8-10(19)6-5-9(13)7-14-20-17(25-23-14)15-11-3-1-2-4-12(11)16(24)22-21-15/h1-6,8H,7H2,(H,22,24).
What are the key properties of 4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one has a molecular weight of 356.74 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 167979942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).