2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid

C15H13F3N2O3 — CID 162732121

IUPAC2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)c2c(F)c(C3CCC3)ccc2c1=O
InChIInChI=1S/C15H13F3N2O3/c16-12-8(7-2-1-3-7)4-5-9-11(12)13(14(17)18)19-20(15(9)23)6-10(21)22/h4-5,7,14H,1-3,6H2,(H,21,22)
InChIKeyDJSXURQXKJJWLH-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.83
Rot. Bonds4

About 2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid

2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid (PubChem CID 162732121) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
PubChem CID162732121
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)c2c(F)c(C3CCC3)ccc2c1=O
InChIInChI=1S/C15H13F3N2O3/c16-12-8(7-2-1-3-7)4-5-9-11(12)13(14(17)18)19-20(15(9)23)6-10(21)22/h4-5,7,14H,1-3,6H2,(H,21,22)
InChIKeyDJSXURQXKJJWLH-UHFFFAOYSA-N
XLogP2.83
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid (CID 162732121) is 2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid is O=C(O)Cn1nc(C(F)F)c2c(F)c(C3CCC3)ccc2c1=O.
What is the InChIKey of 2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid?
The InChIKey is DJSXURQXKJJWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c16-12-8(7-2-1-3-7)4-5-9-11(12)13(14(17)18)19-20(15(9)23)6-10(21)22/h4-5,7,14H,1-3,6H2,(H,21,22).
What are the key properties of 2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid?
2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid has a molecular weight of 326.27 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid is sourced from PubChem (CID 162732121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).