4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C43H56FN7O5 — CID 177119126

About 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 177119126) has the molecular formula C43H56FN7O5 and a molecular weight of 769.96 g/mol. Its IUPAC name is 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 177119126
• Molecular Formula: C43H56FN7O5
• Molecular Weight: 769.96 g/mol
• Exact Mass: 769.43
• IUPAC Name: 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: N[C@@H](C(=O)N1CCC(C2(C3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)COC2)CC1)C1CCCCC1
• InChI: InChI=1S/C43H56FN7O5/c44-36-11-10-29(25-37-33-8-4-5-9-34(33)40(53)47-46-37)24-35(36)41(54)51-22-20-49(21-23-51)38(52)26-48-16-12-31(13-17-48)43(27-56-28-43)32-14-18-50(19-15-32)42(55)39(45)30-6-2-1-3-7-30/h4-5,8-11,24,30-32,39H,1-3,6-7,12-23,25-28,45H2,(H,47,53)/t39-/m1/s1
• InChIKey: JUZDAFNXZFURFB-LDLOPFEMSA-N
• XLogP: 3.81
• TPSA: 145.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.96
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 177119126) is 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is N[C@@H](C(=O)N1CCC(C2(C3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)COC2)CC1)C1CCCCC1.

What is the InChIKey of 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is JUZDAFNXZFURFB-LDLOPFEMSA-N. The full InChI is InChI=1S/C43H56FN7O5/c44-36-11-10-29(25-37-33-8-4-5-9-34(33)40(53)47-46-37)24-35(36)41(54)51-22-20-49(21-23-51)38(52)26-48-16-12-31(13-17-48)43(27-56-28-43)32-14-18-50(19-15-32)42(55)39(45)30-6-2-1-3-7-30/h4-5,8-11,24,30-32,39H,1-3,6-7,12-23,25-28,45H2,(H,47,53)/t39-/m1/s1.

What are the key properties of 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 769.96 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 177119126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).