(2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate

C33H28FN5O7 — CID 166460608

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate
SMILESCc1cc(C(=O)ON2C(=O)CCC2=O)cc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c1
InChIInChI=1S/C33H28FN5O7/c1-19-14-21(18-22(15-19)33(45)46-39-28(40)8-9-29(39)41)31(43)37-10-12-38(13-11-37)32(44)25-16-20(6-7-26(25)34)17-27-23-4-2-3-5-24(23)30(42)36-35-27/h2-7,14-16,18H,8-13,17H2,1H3,(H,36,42)
InChIKeyUAXTYEYEUIBWFA-UHFFFAOYSA-N
MW625.61 g/mol
LogP2.78
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate

(2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate (PubChem CID 166460608) has the molecular formula C33H28FN5O7 and a molecular weight of 625.61 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate
PubChem CID166460608
Molecular FormulaC33H28FN5O7
Molecular Weight625.61 g/mol
Exact Mass625.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate
SMILESCc1cc(C(=O)ON2C(=O)CCC2=O)cc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c1
InChIInChI=1S/C33H28FN5O7/c1-19-14-21(18-22(15-19)33(45)46-39-28(40)8-9-29(39)41)31(43)37-10-12-38(13-11-37)32(44)25-16-20(6-7-26(25)34)17-27-23-4-2-3-5-24(23)30(42)36-35-27/h2-7,14-16,18H,8-13,17H2,1H3,(H,36,42)
InChIKeyUAXTYEYEUIBWFA-UHFFFAOYSA-N
XLogP2.78
TPSA150.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.61
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate (CID 166460608) is (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate is Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate?
The InChIKey is UAXTYEYEUIBWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O7/c1-19-14-21(18-22(15-19)33(45)46-39-28(40)8-9-29(39)41)31(43)37-10-12-38(13-11-37)32(44)25-16-20(6-7-26(25)34)17-27-23-4-2-3-5-24(23)30(42)36-35-27/h2-7,14-16,18H,8-13,17H2,1H3,(H,36,42).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate?
(2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate has a molecular weight of 625.61 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-5-methylbenzoate is sourced from PubChem (CID 166460608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).