N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide

C58H70F2N8O7 — CID 176580164

About N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide

N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide (PubChem CID 176580164) has the molecular formula C58H70F2N8O7 and a molecular weight of 1029.24 g/mol. Its IUPAC name is N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide
• PubChem CID: 176580164
• Molecular Formula: C58H70F2N8O7
• Molecular Weight: 1029.24 g/mol
• Exact Mass: 1028.53
• IUPAC Name: N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide
• SMILES: O=C(NC(C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1ccc(C2C3CCC2CN(C(=O)C2CC2)C3)cc1F
• InChI: InChI=1S/C58H70F2N8O7/c59-48-17-10-36(31-50-44-8-4-5-9-45(44)55(71)63-62-50)30-47(48)57(73)67-28-26-65(27-29-67)51(69)35-64-22-18-42(19-23-64)75-43-20-24-66(25-21-43)58(74)53(37-6-2-1-3-7-37)61-54(70)46-16-15-39(32-49(46)60)52-40-13-14-41(52)34-68(33-40)56(72)38-11-12-38/h4-5,8-10,15-17,30,32,37-38,40-43,52-53H,1-3,6-7,11-14,18-29,31,33-35H2,(H,61,70)(H,63,71)
• InChIKey: LBBYKYHQEAYUOI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 168.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.24
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide?

The IUPAC name of N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide (CID 176580164) is N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide?

The canonical SMILES for N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide is O=C(NC(C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1ccc(C2C3CCC2CN(C(=O)C2CC2)C3)cc1F.

What is the InChIKey of N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide?

The InChIKey is LBBYKYHQEAYUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70F2N8O7/c59-48-17-10-36(31-50-44-8-4-5-9-45(44)55(71)63-62-50)30-47(48)57(73)67-28-26-65(27-29-67)51(69)35-64-22-18-42(19-23-64)75-43-20-24-66(25-21-43)58(74)53(37-6-2-1-3-7-37)61-54(70)46-16-15-39(32-49(46)60)52-40-13-14-41(52)34-68(33-40)56(72)38-11-12-38/h4-5,8-10,15-17,30,32,37-38,40-43,52-53H,1-3,6-7,11-14,18-29,31,33-35H2,(H,61,70)(H,63,71).

What are the key properties of N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide?

N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide has a molecular weight of 1029.24 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-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]-2-oxoethyl]-4-[3-(cyclopropanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzamide is sourced from PubChem (CID 176580164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).