3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide

C59H74F2N8O7 — CID 176580693

About 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide

3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 176580693) has the molecular formula C59H74F2N8O7 and a molecular weight of 1045.29 g/mol. Its IUPAC name is 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide
• PubChem CID: 176580693
• Molecular Formula: C59H74F2N8O7
• Molecular Weight: 1045.29 g/mol
• Exact Mass: 1044.56
• IUPAC Name: 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide
• SMILES: CC1(OC2CCN(C(=O)[C@H](NC(=O)c3cccc(C4CCCN(C(O)C56CC(C5)C6)C4)c3F)C3CCCCC3)CC2)CCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1
• InChI: InChI=1S/C59H74F2N8O7/c1-58(20-25-65(26-21-58)37-50(70)66-27-29-68(30-28-66)55(73)47-31-38(16-17-48(47)60)32-49-44-12-5-6-13-45(44)54(72)64-63-49)76-42-18-23-67(24-19-42)56(74)52(40-9-3-2-4-10-40)62-53(71)46-15-7-14-43(51(46)61)41-11-8-22-69(36-41)57(75)59-33-39(34-59)35-59/h5-7,12-17,31,39-42,52,57,75H,2-4,8-11,18-30,32-37H2,1H3,(H,62,71)(H,64,72)/t39?,41?,52-,57?,59?/m1/s1
• InChIKey: OIFJNLCLYDVHKY-BKXOTRTCSA-N
• XLogP: 6.62
• TPSA: 171.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.29
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide?

The IUPAC name of 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide (CID 176580693) is 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide.

What is the SMILES notation for 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide?

The canonical SMILES for 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide is CC1(OC2CCN(C(=O)[C@H](NC(=O)c3cccc(C4CCCN(C(O)C56CC(C5)C6)C4)c3F)C3CCCCC3)CC2)CCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1.

What is the InChIKey of 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide?

The InChIKey is OIFJNLCLYDVHKY-BKXOTRTCSA-N. The full InChI is InChI=1S/C59H74F2N8O7/c1-58(20-25-65(26-21-58)37-50(70)66-27-29-68(30-28-66)55(73)47-31-38(16-17-48(47)60)32-49-44-12-5-6-13-45(44)54(72)64-63-49)76-42-18-23-67(24-19-42)56(74)52(40-9-3-2-4-10-40)62-53(71)46-15-7-14-43(51(46)61)41-11-8-22-69(36-41)57(75)59-33-39(34-59)35-59/h5-7,12-17,31,39-42,52,57,75H,2-4,8-11,18-30,32-37H2,1H3,(H,62,71)(H,64,72)/t39?,41?,52-,57?,59?/m1/s1.

What are the key properties of 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide?

3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 1045.29 g/mol, XLogP of 6.62, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-bicyclo[1.1.1]pentanyl(hydroxy)methyl]piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-4-methylpiperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 176580693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).