2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide

C21H17F2N3O3 — CID 70976047

IUPAC2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide
SMILESO=C(Cc1cc(F)cc(F)c1)Nn1nc(C2=CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C21H17F2N3O3/c22-15-9-13(10-16(23)12-15)11-19(27)24-26-21(28)18-4-2-1-3-17(18)20(25-26)14-5-7-29-8-6-14/h1-5,9-10,12H,6-8,11H2,(H,24,27)
InChIKeyYWTGXIWFBKRINJ-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.79
Rot. Bonds4

About 2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide

2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide (PubChem CID 70976047) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide
PubChem CID70976047
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide
SMILESO=C(Cc1cc(F)cc(F)c1)Nn1nc(C2=CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C21H17F2N3O3/c22-15-9-13(10-16(23)12-15)11-19(27)24-26-21(28)18-4-2-1-3-17(18)20(25-26)14-5-7-29-8-6-14/h1-5,9-10,12H,6-8,11H2,(H,24,27)
InChIKeyYWTGXIWFBKRINJ-UHFFFAOYSA-N
XLogP2.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide?
The IUPAC name of 2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide (CID 70976047) is 2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide.
What is the SMILES notation for 2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide?
The canonical SMILES for 2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide is O=C(Cc1cc(F)cc(F)c1)Nn1nc(C2=CCOCC2)c2ccccc2c1=O.
What is the InChIKey of 2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide?
The InChIKey is YWTGXIWFBKRINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-15-9-13(10-16(23)12-15)11-19(27)24-26-21(28)18-4-2-1-3-17(18)20(25-26)14-5-7-29-8-6-14/h1-5,9-10,12H,6-8,11H2,(H,24,27).
What are the key properties of 2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide?
2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide has a molecular weight of 397.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-N-[4-(3,6-dihydro-2H-pyran-4-yl)-1-oxophthalazin-2-yl]acetamide is sourced from PubChem (CID 70976047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).