3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide

C60H72F2N8O7 — CID 176579175

About 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide

3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 176579175) has the molecular formula C60H72F2N8O7 and a molecular weight of 1055.28 g/mol. Its IUPAC name is 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide
• PubChem CID: 176579175
• Molecular Formula: C60H72F2N8O7
• Molecular Weight: 1055.28 g/mol
• Exact Mass: 1054.55
• IUPAC Name: 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide
• SMILES: O=C(N[C@@H](C(=O)NC12CCC(CN3CCC(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)(CC1)OC2)C1CCCCC1)c1cccc(C2CCCN(C(=O)C3=CCC3)C2)c1F
• InChI: InChI=1S/C60H72F2N8O7/c61-49-19-18-40(34-50-45-14-4-5-15-46(45)55(73)66-65-50)33-48(49)58(76)69-31-29-68(30-32-69)51(71)35-39-20-27-67(28-21-39)37-60-24-22-59(23-25-60,38-77-60)64-56(74)53(41-9-2-1-3-10-41)63-54(72)47-17-7-16-44(52(47)62)43-13-8-26-70(36-43)57(75)42-11-6-12-42/h4-5,7,11,14-19,33,39,41,43,53H,1-3,6,8-10,12-13,20-32,34-38H2,(H,63,72)(H,64,74)(H,66,73)/t43?,53-,59?,60?/m1/s1
• InChIKey: KDMSXKAHZAIQCK-KUEOKWEOSA-N
• XLogP: 7.18
• TPSA: 177.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.28
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide?

The IUPAC name of 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide (CID 176579175) is 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide.

What is the SMILES notation for 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide?

The canonical SMILES for 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide is O=C(N[C@@H](C(=O)NC12CCC(CN3CCC(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)(CC1)OC2)C1CCCCC1)c1cccc(C2CCCN(C(=O)C3=CCC3)C2)c1F.

What is the InChIKey of 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide?

The InChIKey is KDMSXKAHZAIQCK-KUEOKWEOSA-N. The full InChI is InChI=1S/C60H72F2N8O7/c61-49-19-18-40(34-50-45-14-4-5-15-46(45)55(73)66-65-50)33-48(49)58(76)69-31-29-68(30-32-69)51(71)35-39-20-27-67(28-21-39)37-60-24-22-59(23-25-60,38-77-60)64-56(74)53(41-9-2-1-3-10-41)63-54(72)47-17-7-16-44(52(47)62)43-13-8-26-70(36-43)57(75)42-11-6-12-42/h4-5,7,11,14-19,33,39,41,43,53H,1-3,6,8-10,12-13,20-32,34-38H2,(H,63,72)(H,64,74)(H,66,73)/t43?,53-,59?,60?/m1/s1.

What are the key properties of 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide?

3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 1055.28 g/mol, XLogP of 7.18, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 176579175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).