4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C33H41FN6O4 — CID 177118998

About 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 177118998) has the molecular formula C33H41FN6O4 and a molecular weight of 604.73 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 177118998
• Molecular Formula: C33H41FN6O4
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.32
• IUPAC Name: 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: C[C@H]1C[C@@H](OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CCN1
• InChI: InChI=1S/C33H41FN6O4/c1-22-18-25(8-11-35-22)44-24-9-12-38(13-10-24)21-31(41)39-14-16-40(17-15-39)33(43)28-19-23(6-7-29(28)34)20-30-26-4-2-3-5-27(26)32(42)37-36-30/h2-7,19,22,24-25,35H,8-18,20-21H2,1H3,(H,37,42)/t22-,25-/m0/s1
• InChIKey: FIKMRSBQRBMISM-DHLKQENFSA-N
• XLogP: 2.56
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 177118998) is 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is C[C@H]1C[C@@H](OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CCN1.

What is the InChIKey of 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is FIKMRSBQRBMISM-DHLKQENFSA-N. The full InChI is InChI=1S/C33H41FN6O4/c1-22-18-25(8-11-35-22)44-24-9-12-38(13-10-24)21-31(41)39-14-16-40(17-15-39)33(43)28-19-23(6-7-29(28)34)20-30-26-4-2-3-5-27(26)32(42)37-36-30/h2-7,19,22,24-25,35H,8-18,20-21H2,1H3,(H,37,42)/t22-,25-/m0/s1.

What are the key properties of 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 604.73 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 177118998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).