N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide

C57H77FN10O6 — CID 176580256

About N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide

N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide (PubChem CID 176580256) has the molecular formula C57H77FN10O6 and a molecular weight of 1017.30 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176580256
• Molecular Formula: C57H77FN10O6
• Molecular Weight: 1017.30 g/mol
• Exact Mass: 1016.60
• IUPAC Name: N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide
• SMILES: CC(C)NCC(=O)N1CCCC(c2cccc(C(=O)NC(C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8c7=CCCC=8)ccc6F)CC5)CC4)CC3)C3CCCCC3)c2)C1
• InChI: InChI=1S/C57H77FN10O6/c1-39(2)59-35-51(69)68-21-9-14-45(37-68)43-12-8-13-44(34-43)54(71)60-53(42-10-4-3-5-11-42)57(74)67-26-24-64(25-27-67)36-40-19-22-63(23-20-40)38-52(70)65-28-30-66(31-29-65)56(73)48-32-41(17-18-49(48)58)33-50-46-15-6-7-16-47(46)55(72)62-61-50/h8,12-13,15-18,32,34,39-40,42,45,53,59H,3-7,9-11,14,19-31,33,35-38H2,1-2H3,(H,60,71)(H,62,72)
• InChIKey: MVHZUVKMKPMAJG-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 174.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1017.30
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide?

The IUPAC name of N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide (CID 176580256) is N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide?

The canonical SMILES for N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide is CC(C)NCC(=O)N1CCCC(c2cccc(C(=O)NC(C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8c7=CCCC=8)ccc6F)CC5)CC4)CC3)C3CCCCC3)c2)C1.

What is the InChIKey of N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide?

The InChIKey is MVHZUVKMKPMAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H77FN10O6/c1-39(2)59-35-51(69)68-21-9-14-45(37-68)43-12-8-13-44(34-43)54(71)60-53(42-10-4-3-5-11-42)57(74)67-26-24-64(25-27-67)36-40-19-22-63(23-20-40)38-52(70)65-28-30-66(31-29-65)56(73)48-32-41(17-18-49(48)58)33-50-46-15-6-7-16-47(46)55(72)62-61-50/h8,12-13,15-18,32,34,39-40,42,45,53,59H,3-7,9-11,14,19-31,33,35-38H2,1-2H3,(H,60,71)(H,62,72).

What are the key properties of N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide?

N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide has a molecular weight of 1017.30 g/mol, XLogP of 3.08, 15 rotatable bonds, 3 hydrogen bond donors, and 10 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-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176580256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).