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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide

C63H83FN10O8 — CID 176579355

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide (PubChem CID 176579355) has the molecular formula C63H83FN10O8 and a molecular weight of 1127.42 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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide.

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176579355
• Molecular Formula: C63H83FN10O8
• Molecular Weight: 1127.42 g/mol
• Exact Mass: 1126.64
• 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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide
• SMILES: COC12CCC(CNCC(=O)N3CCCC(c4cccc(C(=O)NC(C(=O)N5CCN(CC6CCN(CC(=O)N7CCN(C(=O)c8cc(Cc9n[nH]c(=O)c%10ccccc9%10)ccc8F)CC7)CC6)CC5)C5CCCCC5)c4)C3)(CC1)OC2
• InChI: InChI=1S/C63H83FN10O8/c1-81-63-22-20-62(21-23-63,82-43-63)42-65-38-55(75)74-24-8-13-49(40-74)47-11-7-12-48(37-47)58(77)66-57(46-9-3-2-4-10-46)61(80)73-29-27-70(28-30-73)39-44-18-25-69(26-19-44)41-56(76)71-31-33-72(34-32-71)60(79)52-35-45(16-17-53(52)64)36-54-50-14-5-6-15-51(50)59(78)68-67-54/h5-7,11-12,14-17,35,37,44,46,49,57,65H,2-4,8-10,13,18-34,36,38-43H2,1H3,(H,66,77)(H,68,78)
• InChIKey: FOZMQODHWVVFHX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 193.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.42
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide?

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide (CID 176579355) 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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide.

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide?

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide is COC12CCC(CNCC(=O)N3CCCC(c4cccc(C(=O)NC(C(=O)N5CCN(CC6CCN(CC(=O)N7CCN(C(=O)c8cc(Cc9n[nH]c(=O)c%10ccccc9%10)ccc8F)CC7)CC6)CC5)C5CCCCC5)c4)C3)(CC1)OC2.

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide?

The InChIKey is FOZMQODHWVVFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H83FN10O8/c1-81-63-22-20-62(21-23-63,82-43-63)42-65-38-55(75)74-24-8-13-49(40-74)47-11-7-12-48(37-47)58(77)66-57(46-9-3-2-4-10-46)61(80)73-29-27-70(28-30-73)39-44-18-25-69(26-19-44)41-56(76)71-31-33-72(34-32-71)60(79)52-35-45(16-17-53(52)64)36-54-50-14-5-6-15-51(50)59(78)68-67-54/h5-7,11-12,14-17,35,37,44,46,49,57,65H,2-4,8-10,13,18-34,36,38-43H2,1H3,(H,66,77)(H,68,78).

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide?

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide has a molecular weight of 1127.42 g/mol, XLogP of 5.20, 17 rotatable bonds, 3 hydrogen bond donors, and 12 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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176579355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).