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

C26H23FN4O2 — CID 25133280

IUPAC4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H23FN4O2/c27-23-11-10-18(17-24-20-8-4-5-9-21(20)25(32)29-28-24)16-22(23)26(33)31-14-12-30(13-15-31)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,29,32)
InChIKeyTZJJVQXVQDGNPM-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.62
Rot. Bonds4

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

4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133280) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133280
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H23FN4O2/c27-23-11-10-18(17-24-20-8-4-5-9-21(20)25(32)29-28-24)16-22(23)26(33)31-14-12-30(13-15-31)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,29,32)
InChIKeyTZJJVQXVQDGNPM-UHFFFAOYSA-N
XLogP3.62
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.62
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-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 25133280) is 4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is TZJJVQXVQDGNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c27-23-11-10-18(17-24-20-8-4-5-9-21(20)25(32)29-28-24)16-22(23)26(33)31-14-12-30(13-15-31)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,29,32).
What are the key properties of 4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 442.49 g/mol, XLogP of 3.62, 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-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).