N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide

C26H19FN4O3 — CID 69159738

IUPACN-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3ccccc3c2=O)c1
InChIInChI=1S/C26H19FN4O3/c1-15-9-17(24-13-28-14-34-24)11-18(10-15)25-20-5-3-4-6-21(20)26(33)31(30-25)23-12-19(29-16(2)32)7-8-22(23)27/h3-14H,1-2H3,(H,29,32)
InChIKeyIGDKXADYBJIOHM-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.11
Rot. Bonds4

About N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide

N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide (PubChem CID 69159738) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide
PubChem CID69159738
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC NameN-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3ccccc3c2=O)c1
InChIInChI=1S/C26H19FN4O3/c1-15-9-17(24-13-28-14-34-24)11-18(10-15)25-20-5-3-4-6-21(20)26(33)31(30-25)23-12-19(29-16(2)32)7-8-22(23)27/h3-14H,1-2H3,(H,29,32)
InChIKeyIGDKXADYBJIOHM-UHFFFAOYSA-N
XLogP5.11
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide (CID 69159738) is N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(F)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3ccccc3c2=O)c1.
What is the InChIKey of N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide?
The InChIKey is IGDKXADYBJIOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3/c1-15-9-17(24-13-28-14-34-24)11-18(10-15)25-20-5-3-4-6-21(20)26(33)31(30-25)23-12-19(29-16(2)32)7-8-22(23)27/h3-14H,1-2H3,(H,29,32).
What are the key properties of N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide?
N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide has a molecular weight of 454.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 69159738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).