4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C22H23FN4O2 — CID 25133632

IUPAC4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C22H23FN4O2/c1-2-26-9-11-27(12-10-26)22(29)18-13-15(7-8-19(18)23)14-20-16-5-3-4-6-17(16)21(28)25-24-20/h3-8,13H,2,9-12,14H2,1H3,(H,25,28)
InChIKeyHMHYTYGWEUHDKI-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.43
Rot. Bonds4

About 4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133632) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133632
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C22H23FN4O2/c1-2-26-9-11-27(12-10-26)22(29)18-13-15(7-8-19(18)23)14-20-16-5-3-4-6-17(16)21(28)25-24-20/h3-8,13H,2,9-12,14H2,1H3,(H,25,28)
InChIKeyHMHYTYGWEUHDKI-UHFFFAOYSA-N
XLogP2.43
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 25133632) is 4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is HMHYTYGWEUHDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-2-26-9-11-27(12-10-26)22(29)18-13-15(7-8-19(18)23)14-20-16-5-3-4-6-17(16)21(28)25-24-20/h3-8,13H,2,9-12,14H2,1H3,(H,25,28).
What are the key properties of 4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 394.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-ethylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).