N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide

C42H54FN7O6 — CID 176580550

About N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide

N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide (PubChem CID 176580550) has the molecular formula C42H54FN7O6 and a molecular weight of 771.94 g/mol. Its IUPAC name is N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide.

Molecular Properties

• Compound Name: N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide
• PubChem CID: 176580550
• Molecular Formula: C42H54FN7O6
• Molecular Weight: 771.94 g/mol
• Exact Mass: 771.41
• IUPAC Name: N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide
• SMILES: CC1(C(NC=O)C(=O)N2CCC(OC3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)CC2)CCCCC1
• InChI: InChI=1S/C42H54FN7O6/c1-42(15-5-2-6-16-42)38(44-28-51)41(55)49-19-13-31(14-20-49)56-30-11-17-47(18-12-30)27-37(52)48-21-23-50(24-22-48)40(54)34-25-29(9-10-35(34)43)26-36-32-7-3-4-8-33(32)39(53)46-45-36/h3-4,7-10,25,28,30-31,38H,2,5-6,11-24,26-27H2,1H3,(H,44,51)(H,46,53)
• InChIKey: UKXBHCJHIFTSGS-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 148.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.94
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide?

The IUPAC name of N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide (CID 176580550) is N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide.

What is the SMILES notation for N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide?

The canonical SMILES for N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide is CC1(C(NC=O)C(=O)N2CCC(OC3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)CC2)CCCCC1.

What is the InChIKey of N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide?

The InChIKey is UKXBHCJHIFTSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54FN7O6/c1-42(15-5-2-6-16-42)38(44-28-51)41(55)49-19-13-31(14-20-49)56-30-11-17-47(18-12-30)27-37(52)48-21-23-50(24-22-48)40(54)34-25-29(9-10-35(34)43)26-36-32-7-3-4-8-33(32)39(53)46-45-36/h3-4,7-10,25,28,30-31,38H,2,5-6,11-24,26-27H2,1H3,(H,44,51)(H,46,53).

What are the key properties of N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide?

N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide has a molecular weight of 771.94 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide is sourced from PubChem (CID 176580550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).