1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione

C20H17FN4O3 — CID 18444338

IUPAC1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione
SMILESCN1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=O)C1
InChIInChI=1S/C20H17FN4O3/c1-24-10-18(26)25(19(27)11-24)17-9-12(6-7-15(17)21)8-16-13-4-2-3-5-14(13)20(28)23-22-16/h2-7,9H,8,10-11H2,1H3,(H,23,28)
InChIKeyHFSGPXBBTUYHGE-UHFFFAOYSA-N
MW380.38 g/mol
LogP1.46
Rot. Bonds3

About 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione

1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione (PubChem CID 18444338) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione
PubChem CID18444338
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione
SMILESCN1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=O)C1
InChIInChI=1S/C20H17FN4O3/c1-24-10-18(26)25(19(27)11-24)17-9-12(6-7-15(17)21)8-16-13-4-2-3-5-14(13)20(28)23-22-16/h2-7,9H,8,10-11H2,1H3,(H,23,28)
InChIKeyHFSGPXBBTUYHGE-UHFFFAOYSA-N
XLogP1.46
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-methylpiperazine-2,6-dione?
The IUPAC name of 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione (CID 18444338) is 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione.
What is the SMILES notation for 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione?
The canonical SMILES for 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione is CN1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=O)C1.
What is the InChIKey of 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione?
The InChIKey is HFSGPXBBTUYHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-24-10-18(26)25(19(27)11-24)17-9-12(6-7-15(17)21)8-16-13-4-2-3-5-14(13)20(28)23-22-16/h2-7,9H,8,10-11H2,1H3,(H,23,28).
What are the key properties of 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione?
1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione has a molecular weight of 380.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-2,6-dione is sourced from PubChem (CID 18444338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).