3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

C20H18FN3O3 — CID 51338957

IUPAC3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3/c21-14-9-7-13(8-10-14)17-6-3-11-23(17)18(25)12-24-20(27)16-5-2-1-4-15(16)19(26)22-24/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,22,26)
InChIKeyVMDACYCCIPBERB-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.19
Rot. Bonds3

About 3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 51338957) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID51338957
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3/c21-14-9-7-13(8-10-14)17-6-3-11-23(17)18(25)12-24-20(27)16-5-2-1-4-15(16)19(26)22-24/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,22,26)
InChIKeyVMDACYCCIPBERB-UHFFFAOYSA-N
XLogP2.19
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 40723309
3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 42936282
3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51269992
3-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-phthalazine-1,4-dione
CID 16614267
3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51145503
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
2-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]ethanone;hydrochloride
CID 119338691
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3999203
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119699976
2-(3-fluorophenyl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 50747082
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 51338957) is 3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCC1c1ccc(F)cc1.
What is the InChIKey of 3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is VMDACYCCIPBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c21-14-9-7-13(8-10-14)17-6-3-11-23(17)18(25)12-24-20(27)16-5-2-1-4-15(16)19(26)22-24/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,22,26).
What are the key properties of 3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 367.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 51338957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).