4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C20H22FN3O2 — CID 25007230

IUPAC4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=C1CCCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
InChIInChI=1S/C20H22FN3O2/c21-16-9-8-13(12-18(16)24-10-4-3-7-19(24)25)11-17-14-5-1-2-6-15(14)20(26)23-22-17/h8-9,12H,1-7,10-11H2,(H,23,26)
InChIKeyKPZOMTQDJSMRGI-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.90
Rot. Bonds3

About 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 25007230) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID25007230
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=C1CCCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
InChIInChI=1S/C20H22FN3O2/c21-16-9-8-13(12-18(16)24-10-4-3-7-19(24)25)11-17-14-5-1-2-6-15(14)20(26)23-22-17/h8-9,12H,1-7,10-11H2,(H,23,26)
InChIKeyKPZOMTQDJSMRGI-UHFFFAOYSA-N
XLogP2.90
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 25007230) is 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=C1CCCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F.
What is the InChIKey of 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is KPZOMTQDJSMRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-16-9-8-13(12-18(16)24-10-4-3-7-19(24)25)11-17-14-5-1-2-6-15(14)20(26)23-22-17/h8-9,12H,1-7,10-11H2,(H,23,26).
What are the key properties of 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 355.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 25007230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).