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

C25H23FN4O3 — CID 154950292

IUPAC4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
SMILESCOc1cc(F)cc(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2O)c1
InChIInChI=1S/C25H23FN4O3/c1-33-19-13-16(26)12-17(14-19)27-22-10-11-30(25(22)32)18-8-6-15(7-9-18)23-20-4-2-3-5-21(20)24(31)29-28-23/h2-9,12-14,22,25,27,32H,10-11H2,1H3,(H,29,31)
InChIKeyCOIWLEIBTLVIDH-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.75
Rot. Bonds5

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

4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one (PubChem CID 154950292) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
PubChem CID154950292
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
SMILESCOc1cc(F)cc(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2O)c1
InChIInChI=1S/C25H23FN4O3/c1-33-19-13-16(26)12-17(14-19)27-22-10-11-30(25(22)32)18-8-6-15(7-9-18)23-20-4-2-3-5-21(20)24(31)29-28-23/h2-9,12-14,22,25,27,32H,10-11H2,1H3,(H,29,31)
InChIKeyCOIWLEIBTLVIDH-UHFFFAOYSA-N
XLogP3.75
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
CID 139531388
4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
CID 139531371
4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
CID 90706844
1-(3-methoxyphenyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]triazole-4-carboxamide
CID 90299379
4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one
CID 25271542
2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
CID 175396474
[4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
CID 153322544
7-methoxy-4-[4-(methylamino)phenyl]-2H-phthalazin-1-one
CID 175357159
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007
4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 139544145
6-fluoro-1-(2-methylprop-1-enyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
CID 118556632

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one (CID 154950292) is 4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one is COc1cc(F)cc(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2O)c1.
What is the InChIKey of 4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
The InChIKey is COIWLEIBTLVIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-33-19-13-16(26)12-17(14-19)27-22-10-11-30(25(22)32)18-8-6-15(7-9-18)23-20-4-2-3-5-21(20)24(31)29-28-23/h2-9,12-14,22,25,27,32H,10-11H2,1H3,(H,29,31).
What are the key properties of 4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one has a molecular weight of 446.48 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-fluoro-5-methoxyanilino)-2-hydroxypyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 154950292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).