4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one

C25H21FN4O3 — CID 139531388

IUPAC4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
SMILESCOc1ccc(F)c(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2=O)c1
InChIInChI=1S/C25H21FN4O3/c1-33-17-10-11-20(26)22(14-17)27-21-12-13-30(25(21)32)16-8-6-15(7-9-16)23-18-4-2-3-5-19(18)24(31)29-28-23/h2-11,14,21,27H,12-13H2,1H3,(H,29,31)
InChIKeyZEELWJOTJPXEFX-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.96
Rot. Bonds5

About 4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one

4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one (PubChem CID 139531388) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
PubChem CID139531388
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
SMILESCOc1ccc(F)c(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2=O)c1
InChIInChI=1S/C25H21FN4O3/c1-33-17-10-11-20(26)22(14-17)27-21-12-13-30(25(21)32)16-8-6-15(7-9-16)23-18-4-2-3-5-19(18)24(31)29-28-23/h2-11,14,21,27H,12-13H2,1H3,(H,29,31)
InChIKeyZEELWJOTJPXEFX-UHFFFAOYSA-N
XLogP3.96
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9419018
N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3240139
4-[(4-benzylpiperazin-1-yl)carbonyl]-2-(3-methoxyphenyl)phthalazin-1(2H)-one
CID 3367257
N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 4090835
3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydrophthalazine-1-carboxamide
CID 4229928
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]-2-oxoethyl}-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 4229930
N-[(4-Fluorophenyl)methyl]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamide
CID 4229933
N-(1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl)-1-naphthamide
CID 18573346
3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxamide
CID 22334119
3-(3,4-Dimethoxyphenyl)-N-{2-[4-(2-fluorophenyl)piperazin-1-YL]-2-oxoethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 22334124
N-[2-(Diethylamino)ethyl]-2-{[3-(3,4-dimethoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamide
CID 22334131
N-[2-(Cyclohex-1-EN-1-YL)ethyl]-2-{[3-(3,4-dimethoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamide
CID 22334135

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one (CID 139531388) is 4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one is COc1ccc(F)c(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2=O)c1.
What is the InChIKey of 4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
The InChIKey is ZEELWJOTJPXEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-33-17-10-11-20(26)22(14-17)27-21-12-13-30(25(21)32)16-8-6-15(7-9-16)23-18-4-2-3-5-19(18)24(31)29-28-23/h2-11,14,21,27H,12-13H2,1H3,(H,29,31).
What are the key properties of 4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one has a molecular weight of 444.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 139531388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).