tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate

C34H43FN6O6 — CID 176579855

About tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate

tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate (PubChem CID 176579855) has the molecular formula C34H43FN6O6 and a molecular weight of 650.75 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate
• PubChem CID: 176579855
• Molecular Formula: C34H43FN6O6
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.32
• IUPAC Name: tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOC1CCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1
• InChI: InChI=1S/C34H43FN6O6/c1-34(2,3)47-33(45)36-12-19-46-24-10-13-39(14-11-24)22-30(42)40-15-17-41(18-16-40)32(44)27-20-23(8-9-28(27)35)21-29-25-6-4-5-7-26(25)31(43)38-37-29/h4-9,20,24H,10-19,21-22H2,1-3H3,(H,36,45)(H,38,43)
• InChIKey: FIQUBWVTGOBPGR-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 137.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate (CID 176579855) is tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCOC1CCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1.

What is the InChIKey of tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate?

The InChIKey is FIQUBWVTGOBPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN6O6/c1-34(2,3)47-33(45)36-12-19-46-24-10-13-39(14-11-24)22-30(42)40-15-17-41(18-16-40)32(44)27-20-23(8-9-28(27)35)21-29-25-6-4-5-7-26(25)31(43)38-37-29/h4-9,20,24H,10-19,21-22H2,1-3H3,(H,36,45)(H,38,43).

What are the key properties of tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate?

tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate has a molecular weight of 650.75 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate is sourced from PubChem (CID 176579855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).