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

C20H16FN3O3 — CID 18444335

IUPAC1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1=O
InChIInChI=1S/C20H16FN3O3/c1-11-8-18(25)24(20(11)27)17-10-12(6-7-15(17)21)9-16-13-4-2-3-5-14(13)19(26)23-22-16/h2-7,10-11H,8-9H2,1H3,(H,23,26)
InChIKeyXKQFRDLXFMGRRR-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.55
Rot. Bonds3

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

1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 18444335) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID18444335
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Name1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1=O
InChIInChI=1S/C20H16FN3O3/c1-11-8-18(25)24(20(11)27)17-10-12(6-7-15(17)21)9-16-13-4-2-3-5-14(13)19(26)23-22-16/h2-7,10-11H,8-9H2,1H3,(H,23,26)
InChIKeyXKQFRDLXFMGRRR-UHFFFAOYSA-N
XLogP2.55
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione (CID 18444335) is 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1=O.
What is the InChIKey of 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is XKQFRDLXFMGRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c1-11-8-18(25)24(20(11)27)17-10-12(6-7-15(17)21)9-16-13-4-2-3-5-14(13)19(26)23-22-16/h2-7,10-11H,8-9H2,1H3,(H,23,26).
What are the key properties of 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione?
1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 365.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 18444335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).