3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione

C21H19FN4O4 — CID 59822522

IUPAC3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione
SMILESCC1C(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=O)N1CCO
InChIInChI=1S/C21H19FN4O4/c1-12-20(29)26(21(30)25(12)8-9-27)18-11-13(6-7-16(18)22)10-17-14-4-2-3-5-15(14)19(28)24-23-17/h2-7,11-12,27H,8-10H2,1H3,(H,24,28)
InChIKeyIGZAUMQSCZXXHX-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.80
Rot. Bonds5

About 3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione

3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione (PubChem CID 59822522) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione
PubChem CID59822522
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione
SMILESCC1C(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=O)N1CCO
InChIInChI=1S/C21H19FN4O4/c1-12-20(29)26(21(30)25(12)8-9-27)18-11-13(6-7-16(18)22)10-17-14-4-2-3-5-15(14)19(28)24-23-17/h2-7,11-12,27H,8-10H2,1H3,(H,24,28)
InChIKeyIGZAUMQSCZXXHX-UHFFFAOYSA-N
XLogP1.80
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione
CID 155553480
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
CID 145385826
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
7-fluoro-4-[[4-fluoro-3-(3-hydroxy-3-methyl-2-oxoindol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 166492246
4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 90314959
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
4-[[3-(3-amino-3-methyl-2-oxoindol-1-yl)-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
CID 163274545
4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione
CID 159028022
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione (CID 59822522) is 3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione is CC1C(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=O)N1CCO.
What is the InChIKey of 3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is IGZAUMQSCZXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-12-20(29)26(21(30)25(12)8-9-27)18-11-13(6-7-16(18)22)10-17-14-4-2-3-5-15(14)19(28)24-23-17/h2-7,11-12,27H,8-10H2,1H3,(H,24,28).
What are the key properties of 3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione?
3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 410.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 59822522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).