3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide

C58H70F2N8O7 — CID 176582152

About 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide

3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 176582152) has the molecular formula C58H70F2N8O7 and a molecular weight of 1029.24 g/mol. Its IUPAC name is 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide
• PubChem CID: 176582152
• Molecular Formula: C58H70F2N8O7
• Molecular Weight: 1029.24 g/mol
• Exact Mass: 1028.53
• IUPAC Name: 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide
• SMILES: O=C(N[C@@H](C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1cccc(C2CCN(C(=O)C34CC(C3)C4)CC2)c1F
• InChI: InChI=1S/C58H70F2N8O7/c59-48-14-13-37(32-49-44-9-4-5-10-45(44)54(71)63-62-49)31-47(48)55(72)67-29-27-65(28-30-67)50(69)36-64-21-17-41(18-22-64)75-42-19-25-66(26-20-42)56(73)52(40-7-2-1-3-8-40)61-53(70)46-12-6-11-43(51(46)60)39-15-23-68(24-16-39)57(74)58-33-38(34-58)35-58/h4-6,9-14,31,38-42,52H,1-3,7-8,15-30,32-36H2,(H,61,70)(H,63,71)/t38?,52-,58?/m1/s1
• InChIKey: DTFQOJSEDHIPJV-IXPYRAHKSA-N
• XLogP: 6.43
• 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	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide?

The IUPAC name of 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide (CID 176582152) is 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide.

What is the SMILES notation for 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide?

The canonical SMILES for 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide is O=C(N[C@@H](C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1cccc(C2CCN(C(=O)C34CC(C3)C4)CC2)c1F.

What is the InChIKey of 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide?

The InChIKey is DTFQOJSEDHIPJV-IXPYRAHKSA-N. The full InChI is InChI=1S/C58H70F2N8O7/c59-48-14-13-37(32-49-44-9-4-5-10-45(44)54(71)63-62-49)31-47(48)55(72)67-29-27-65(28-30-67)50(69)36-64-21-17-41(18-22-64)75-42-19-25-66(26-20-42)56(73)52(40-7-2-1-3-8-40)61-53(70)46-12-6-11-43(51(46)60)39-15-23-68(24-16-39)57(74)58-33-38(34-58)35-58/h4-6,9-14,31,38-42,52H,1-3,7-8,15-30,32-36H2,(H,61,70)(H,63,71)/t38?,52-,58?/m1/s1.

What are the key properties of 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide?

3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 1029.24 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-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]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 176582152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).