4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C47H51F2N7O5 — CID 176579922

About 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 176579922) has the molecular formula C47H51F2N7O5 and a molecular weight of 831.97 g/mol. Its IUPAC name is 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 176579922
• Molecular Formula: C47H51F2N7O5
• Molecular Weight: 831.97 g/mol
• Exact Mass: 831.39
• IUPAC Name: 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: CCc1cccc(-c2cc(N)c(C(=O)N3CCC(OC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(F)c2)c1
• InChI: InChI=1S/C47H51F2N7O5/c1-2-30-6-5-7-32(24-30)33-27-40(49)44(41(50)28-33)47(60)55-18-14-35(15-19-55)61-34-12-16-53(17-13-34)29-43(57)54-20-22-56(23-21-54)46(59)38-25-31(10-11-39(38)48)26-42-36-8-3-4-9-37(36)45(58)52-51-42/h3-11,24-25,27-28,34-35H,2,12-23,26,29,50H2,1H3,(H,52,58)
• InChIKey: ISOFJAUFRGMKOR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 145.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 176579922) is 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CCc1cccc(-c2cc(N)c(C(=O)N3CCC(OC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(F)c2)c1.

What is the InChIKey of 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is ISOFJAUFRGMKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F2N7O5/c1-2-30-6-5-7-32(24-30)33-27-40(49)44(41(50)28-33)47(60)55-18-14-35(15-19-55)61-34-12-16-53(17-13-34)29-43(57)54-20-22-56(23-21-54)46(59)38-25-31(10-11-39(38)48)26-42-36-8-3-4-9-37(36)45(58)52-51-42/h3-11,24-25,27-28,34-35H,2,12-23,26,29,50H2,1H3,(H,52,58).

What are the key properties of 4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 831.97 g/mol, XLogP of 5.67, 10 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-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 176579922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).