4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C23H23FN4O3 — CID 25133976

IUPAC4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H23FN4O3/c1-2-21(29)27-9-11-28(12-10-27)23(31)18-13-15(7-8-19(18)24)14-20-16-5-3-4-6-17(16)22(30)26-25-20/h3-8,13H,2,9-12,14H2,1H3,(H,26,30)
InChIKeyIBNIZTOVOPEHQA-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.35
Rot. Bonds4

About 4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133976) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133976
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H23FN4O3/c1-2-21(29)27-9-11-28(12-10-27)23(31)18-13-15(7-8-19(18)24)14-20-16-5-3-4-6-17(16)22(30)26-25-20/h3-8,13H,2,9-12,14H2,1H3,(H,26,30)
InChIKeyIBNIZTOVOPEHQA-UHFFFAOYSA-N
XLogP2.35
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 25133976) is 4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is CCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IBNIZTOVOPEHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-2-21(29)27-9-11-28(12-10-27)23(31)18-13-15(7-8-19(18)24)14-20-16-5-3-4-6-17(16)22(30)26-25-20/h3-8,13H,2,9-12,14H2,1H3,(H,26,30).
What are the key properties of 4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 422.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).