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

C25H18FN3O3 — CID 11560961

IUPAC1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(c2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C25H18FN3O3/c26-20-11-10-15(12-21-17-8-4-5-9-18(17)24(31)28-27-21)13-22(20)29-23(30)14-19(25(29)32)16-6-2-1-3-7-16/h1-11,13,19H,12,14H2,(H,28,31)
InChIKeyKRKQZVWWDLJDAN-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.70
Rot. Bonds4

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

1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione (PubChem CID 11560961) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione
PubChem CID11560961
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(c2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C25H18FN3O3/c26-20-11-10-15(12-21-17-8-4-5-9-18(17)24(31)28-27-21)13-22(20)29-23(30)14-19(25(29)32)16-6-2-1-3-7-16/h1-11,13,19H,12,14H2,(H,28,31)
InChIKeyKRKQZVWWDLJDAN-UHFFFAOYSA-N
XLogP3.70
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.70
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-phenylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione (CID 11560961) is 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione is O=C1CC(c2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione?
The InChIKey is KRKQZVWWDLJDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c26-20-11-10-15(12-21-17-8-4-5-9-18(17)24(31)28-27-21)13-22(20)29-23(30)14-19(25(29)32)16-6-2-1-3-7-16/h1-11,13,19H,12,14H2,(H,28,31).
What are the key properties of 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione?
1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpyrrolidine-2,5-dione has a molecular weight of 427.44 g/mol, XLogP of 3.70, 4 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-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 11560961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).