2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one

C25H23ClN4O3 — CID 125026493

About 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 125026493) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
• PubChem CID: 125026493
• Molecular Formula: C25H23ClN4O3
• Molecular Weight: 462.94 g/mol
• Exact Mass: 462.15
• IUPAC Name: 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
• SMILES: O=C(Cn1ncc2ccccc2c1=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1
• InChI: InChI=1S/C25H23ClN4O3/c26-19-8-5-6-17(12-19)13-20-15-27-24(33-20)22-10-3-4-11-29(22)23(31)16-30-25(32)21-9-2-1-7-18(21)14-28-30/h1-2,5-9,12,14-15,22H,3-4,10-11,13,16H2/t22-/m1/s1
• InChIKey: ZUCUASXIFMIXQC-JOCHJYFZSA-N
• XLogP: 4.38
• TPSA: 81.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.94
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?

The IUPAC name of 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one (CID 125026493) is 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one.

What is the SMILES notation for 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?

The canonical SMILES for 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one is O=C(Cn1ncc2ccccc2c1=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1.

What is the InChIKey of 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?

The InChIKey is ZUCUASXIFMIXQC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c26-19-8-5-6-17(12-19)13-20-15-27-24(33-20)22-10-3-4-11-29(22)23(31)16-30-25(32)21-9-2-1-7-18(21)14-28-30/h1-2,5-9,12,14-15,22H,3-4,10-11,13,16H2/t22-/m1/s1.

What are the key properties of 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?

2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 462.94 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 125026493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).