4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one

C22H21FN4O3 — CID 154441497

IUPAC4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one
SMILESO=C(c1cc(Oc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C2CC2)CC1
InChIInChI=1S/C22H21FN4O3/c23-19-8-7-15(30-21-17-4-2-1-3-16(17)20(28)24-25-21)13-18(19)22(29)27-11-9-26(10-12-27)14-5-6-14/h1-4,7-8,13-14H,5-6,9-12H2,(H,24,28)
InChIKeyWURMNFLDHIYUHV-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.77
Rot. Bonds4

About 4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one

4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one (PubChem CID 154441497) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one
PubChem CID154441497
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one
SMILESO=C(c1cc(Oc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C2CC2)CC1
InChIInChI=1S/C22H21FN4O3/c23-19-8-7-15(30-21-17-4-2-1-3-16(17)20(28)24-25-21)13-18(19)22(29)27-11-9-26(10-12-27)14-5-6-14/h1-4,7-8,13-14H,5-6,9-12H2,(H,24,28)
InChIKeyWURMNFLDHIYUHV-UHFFFAOYSA-N
XLogP2.77
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71678482
4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71677986
4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 141312130
4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71598779
1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile
CID 123889880
4-[3-[4-(furan-3-carbonyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71677985
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219735
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one (CID 154441497) is 4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one is O=C(c1cc(Oc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C2CC2)CC1.
What is the InChIKey of 4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one?
The InChIKey is WURMNFLDHIYUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-19-8-7-15(30-21-17-4-2-1-3-16(17)20(28)24-25-21)13-18(19)22(29)27-11-9-26(10-12-27)14-5-6-14/h1-4,7-8,13-14H,5-6,9-12H2,(H,24,28).
What are the key properties of 4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one?
4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one has a molecular weight of 408.43 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one is sourced from PubChem (CID 154441497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).