tert-butyl 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]carbamate;molecular hydrogen

C45H62FN7O7 — CID 176578712

About tert-butyl 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]carbamate;molecular hydrogen

tert-butyl 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]carbamate;molecular hydrogen (PubChem CID 176578712) has the molecular formula C45H62FN7O7 and a molecular weight of 832.03 g/mol. Its IUPAC name is tert-butyl 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]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl 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]carbamate;molecular hydrogen
• PubChem CID: 176578712
• Molecular Formula: C45H62FN7O7
• Molecular Weight: 832.03 g/mol
• Exact Mass: 831.47
• IUPAC Name: tert-butyl 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]carbamate;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1.[H][H]
• InChI: InChI=1S/C45H60FN7O7.H2/c1-45(2,3)60-44(58)47-40(31-9-5-4-6-10-31)43(57)52-21-17-33(18-22-52)59-32-15-19-50(20-16-32)29-39(54)51-23-25-53(26-24-51)42(56)36-27-30(13-14-37(36)46)28-38-34-11-7-8-12-35(34)41(55)49-48-38;/h7-8,11-14,27,31-33,40H,4-6,9-10,15-26,28-29H2,1-3H3,(H,47,58)(H,49,55);1H
• InChIKey: FYUQLQGYYZBUNW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 157.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.03
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]carbamate;molecular hydrogen?

The IUPAC name of tert-butyl 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]carbamate;molecular hydrogen (CID 176578712) is tert-butyl 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]carbamate;molecular hydrogen.

What is the SMILES notation for tert-butyl 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]carbamate;molecular hydrogen?

The canonical SMILES for tert-butyl 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]carbamate;molecular hydrogen is CC(C)(C)OC(=O)NC(C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1.[H][H].

What is the InChIKey of tert-butyl 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]carbamate;molecular hydrogen?

The InChIKey is FYUQLQGYYZBUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60FN7O7.H2/c1-45(2,3)60-44(58)47-40(31-9-5-4-6-10-31)43(57)52-21-17-33(18-22-52)59-32-15-19-50(20-16-32)29-39(54)51-23-25-53(26-24-51)42(56)36-27-30(13-14-37(36)46)28-38-34-11-7-8-12-35(34)41(55)49-48-38;/h7-8,11-14,27,31-33,40H,4-6,9-10,15-26,28-29H2,1-3H3,(H,47,58)(H,49,55);1H.

What are the key properties of tert-butyl 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]carbamate;molecular hydrogen?

tert-butyl 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]carbamate;molecular hydrogen has a molecular weight of 832.03 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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]carbamate;molecular hydrogen is sourced from PubChem (CID 176578712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).