4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

C38H33F2N5O6 — CID 161356670

About 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid (PubChem CID 161356670) has the molecular formula C38H33F2N5O6 and a molecular weight of 693.71 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
• PubChem CID: 161356670
• Molecular Formula: C38H33F2N5O6
• Molecular Weight: 693.71 g/mol
• Exact Mass: 693.24
• IUPAC Name: 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
• SMILES: CC1(O)CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
• InChI: InChI=1S/C22H22FN3O3.C16H11FN2O3/c1-22(29)8-10-26(11-9-22)21(28)17-12-14(6-7-18(17)23)13-19-15-4-2-3-5-16(15)20(27)25-24-19;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h2-7,12,29H,8-11,13H2,1H3,(H,25,27);1-7H,8H2,(H,19,20)(H,21,22)
• InChIKey: VOQFLCRHKGAHLN-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 169.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?

The IUPAC name of 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid (CID 161356670) is 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid.

What is the SMILES notation for 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?

The canonical SMILES for 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid is CC1(O)CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.

What is the InChIKey of 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?

The InChIKey is VOQFLCRHKGAHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3.C16H11FN2O3/c1-22(29)8-10-26(11-9-22)21(28)17-12-14(6-7-18(17)23)13-19-15-4-2-3-5-16(15)20(27)25-24-19;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h2-7,12,29H,8-11,13H2,1H3,(H,25,27);1-7H,8H2,(H,19,20)(H,21,22).

What are the key properties of 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?

4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid has a molecular weight of 693.71 g/mol, XLogP of 4.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 161356670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).