[methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate

C35H34FN5O7 — CID 166460605

About [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate

[methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate (PubChem CID 166460605) has the molecular formula C35H34FN5O7 and a molecular weight of 655.68 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

• Compound Name: [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate
• PubChem CID: 166460605
• Molecular Formula: C35H34FN5O7
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.24
• IUPAC Name: [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate
• SMILES: CCc1cc(C(=O)ON(C)C(=O)CCC=O)cc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c1
• InChI: InChI=1S/C35H34FN5O7/c1-3-22-17-24(21-25(18-22)35(47)48-39(2)31(43)9-6-16-42)33(45)40-12-14-41(15-13-40)34(46)28-19-23(10-11-29(28)36)20-30-26-7-4-5-8-27(26)32(44)38-37-30/h4-5,7-8,10-11,16-19,21H,3,6,9,12-15,20H2,1-2H3,(H,38,44)
• InChIKey: DFLMHNRLGWFVNB-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 150.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate?

The IUPAC name of [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate (CID 166460605) is [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate.

What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate?

The canonical SMILES for [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate is CCc1cc(C(=O)ON(C)C(=O)CCC=O)cc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c1.

What is the InChIKey of [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate?

The InChIKey is DFLMHNRLGWFVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O7/c1-3-22-17-24(21-25(18-22)35(47)48-39(2)31(43)9-6-16-42)33(45)40-12-14-41(15-13-40)34(46)28-19-23(10-11-29(28)36)20-30-26-7-4-5-8-27(26)32(44)38-37-30/h4-5,7-8,10-11,16-19,21H,3,6,9,12-15,20H2,1-2H3,(H,38,44).

What are the key properties of [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate?

[methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate has a molecular weight of 655.68 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [methyl(4-oxobutanoyl)amino] 3-ethyl-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 166460605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).