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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

C46H57F2N7O6 — CID 176582129

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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 176582129) has the molecular formula C46H57F2N7O6 and a molecular weight of 842.00 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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 176582129
• Molecular Formula: C46H57F2N7O6
• Molecular Weight: 842.00 g/mol
• Exact Mass: 841.43
• 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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
• SMILES: O=C(CN1CCC(OC2CCN(C(=O)C(NC(=O)C34CC(F)(C3)C4)C3CCCCC3)CC2)CC1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C46H57F2N7O6/c47-37-11-10-30(25-38-34-8-4-5-9-35(34)41(57)51-50-38)24-36(37)42(58)55-22-20-53(21-23-55)39(56)26-52-16-12-32(13-17-52)61-33-14-18-54(19-15-33)43(59)40(31-6-2-1-3-7-31)49-44(60)45-27-46(48,28-45)29-45/h4-5,8-11,24,31-33,40H,1-3,6-7,12-23,25-29H2,(H,49,60)(H,51,57)
• InChIKey: SVMHKTJLKFKAKE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 148.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.00
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (CID 176582129) 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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is O=C(CN1CCC(OC2CCN(C(=O)C(NC(=O)C34CC(F)(C3)C4)C3CCCCC3)CC2)CC1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is SVMHKTJLKFKAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F2N7O6/c47-37-11-10-30(25-38-34-8-4-5-9-35(34)41(57)51-50-38)24-36(37)42(58)55-22-20-53(21-23-55)39(56)26-52-16-12-32(13-17-52)61-33-14-18-54(19-15-33)43(59)40(31-6-2-1-3-7-31)49-44(60)45-27-46(48,28-45)29-45/h4-5,8-11,24,31-33,40H,1-3,6-7,12-23,25-29H2,(H,49,60)(H,51,57).

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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 842.00 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 176582129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).