3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide

C37H48FN7O7 — CID 169034837

About 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide

3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide (PubChem CID 169034837) has the molecular formula C37H48FN7O7 and a molecular weight of 721.83 g/mol. Its IUPAC name is 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide
• PubChem CID: 169034837
• Molecular Formula: C37H48FN7O7
• Molecular Weight: 721.83 g/mol
• Exact Mass: 721.36
• IUPAC Name: 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide
• SMILES: [C-]#[N+]CCCOCCOCCOCCCNC(=O)CN(C)C(=O)CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C37H48FN7O7/c1-39-12-5-19-50-21-23-52-24-22-51-20-6-13-40-34(46)27-43(2)35(47)11-14-44-15-17-45(18-16-44)37(49)31-25-28(9-10-32(31)38)26-33-29-7-3-4-8-30(29)36(48)42-41-33/h3-4,7-10,25H,5-6,11-24,26-27H2,2H3,(H,40,46)(H,42,48)
• InChIKey: DAOWMTDEYNJERS-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 150.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide?

The IUPAC name of 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide (CID 169034837) is 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide.

What is the SMILES notation for 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide?

The canonical SMILES for 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide is [C-]#[N+]CCCOCCOCCOCCCNC(=O)CN(C)C(=O)CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

What is the InChIKey of 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide?

The InChIKey is DAOWMTDEYNJERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48FN7O7/c1-39-12-5-19-50-21-23-52-24-22-51-20-6-13-40-34(46)27-43(2)35(47)11-14-44-15-17-45(18-16-44)37(49)31-25-28(9-10-32(31)38)26-33-29-7-3-4-8-30(29)36(48)42-41-33/h3-4,7-10,25H,5-6,11-24,26-27H2,2H3,(H,40,46)(H,42,48).

What are the key properties of 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide?

3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide has a molecular weight of 721.83 g/mol, XLogP of 2.12, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 169034837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).