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

C53H65FN8O6 — CID 176579027

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

N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide (PubChem CID 176579027) has the molecular formula C53H65FN8O6 and a molecular weight of 929.15 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide
• PubChem CID: 176579027
• Molecular Formula: C53H65FN8O6
• Molecular Weight: 929.15 g/mol
• Exact Mass: 928.50
• IUPAC Name: N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide
• SMILES: O=C(N[C@@H](C(=O)N1CCN(CC23CCC(C(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)(CC2)CO3)CC1)C1CCCCC1)c1cccc([C@@H]2CCCNC2)c1
• InChI: InChI=1S/C53H65FN8O6/c54-44-16-15-36(31-45-41-13-4-5-14-42(41)48(64)58-57-45)30-43(44)49(65)60-26-28-62(29-27-60)51(67)52-17-19-53(20-18-52,68-35-52)34-59-22-24-61(25-23-59)50(66)46(37-8-2-1-3-9-37)56-47(63)39-11-6-10-38(32-39)40-12-7-21-55-33-40/h4-6,10-11,13-16,30,32,37,40,46,55H,1-3,7-9,12,17-29,31,33-35H2,(H,56,63)(H,58,64)/t40-,46-,52?,53?/m1/s1
• InChIKey: AAWJOOMCVQTILX-ZLFVYOBQSA-N
• XLogP: 5.26
• TPSA: 160.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.15
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide (CID 176579027) is N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide.

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

The canonical SMILES for N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide is O=C(N[C@@H](C(=O)N1CCN(CC23CCC(C(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)(CC2)CO3)CC1)C1CCCCC1)c1cccc([C@@H]2CCCNC2)c1.

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

The InChIKey is AAWJOOMCVQTILX-ZLFVYOBQSA-N. The full InChI is InChI=1S/C53H65FN8O6/c54-44-16-15-36(31-45-41-13-4-5-14-42(41)48(64)58-57-45)30-43(44)49(65)60-26-28-62(29-27-60)51(67)52-17-19-53(20-18-52,68-35-52)34-59-22-24-61(25-23-59)50(66)46(37-8-2-1-3-9-37)56-47(63)39-11-6-10-38(32-39)40-12-7-21-55-33-40/h4-6,10-11,13-16,30,32,37,40,46,55H,1-3,7-9,12,17-29,31,33-35H2,(H,56,63)(H,58,64)/t40-,46-,52?,53?/m1/s1.

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

N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide has a molecular weight of 929.15 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide is sourced from PubChem (CID 176579027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).