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

C22H23FN4O3 — CID 25133629

IUPAC4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CCO)CC1
InChIInChI=1S/C22H23FN4O3/c23-19-6-5-15(14-20-16-3-1-2-4-17(16)21(29)25-24-20)13-18(19)22(30)27-9-7-26(8-10-27)11-12-28/h1-6,13,28H,7-12,14H2,(H,25,29)
InChIKeyIRTDHQQMWQZRMG-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.40
Rot. Bonds5

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

4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133629) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133629
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CCO)CC1
InChIInChI=1S/C22H23FN4O3/c23-19-6-5-15(14-20-16-3-1-2-4-17(16)21(29)25-24-20)13-18(19)22(30)27-9-7-26(8-10-27)11-12-28/h1-6,13,28H,7-12,14H2,(H,25,29)
InChIKeyIRTDHQQMWQZRMG-UHFFFAOYSA-N
XLogP1.40
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 25133629) is 4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CCO)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IRTDHQQMWQZRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c23-19-6-5-15(14-20-16-3-1-2-4-17(16)21(29)25-24-20)13-18(19)22(30)27-9-7-26(8-10-27)11-12-28/h1-6,13,28H,7-12,14H2,(H,25,29).
What are the key properties of 4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 410.45 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).