4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C27H23FN6O2 — CID 164609478

IUPAC4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C27H23FN6O2/c28-21-10-9-17(16-24-18-5-1-2-6-19(18)25(35)32-31-24)15-20(21)26(36)33-11-13-34(14-12-33)27-29-22-7-3-4-8-23(22)30-27/h1-10,15H,11-14,16H2,(H,29,30)(H,32,35)
InChIKeyUZRDJSUCQHYBFN-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.49
Rot. Bonds4

About 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 164609478) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID164609478
Molecular FormulaC27H23FN6O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC Name4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C27H23FN6O2/c28-21-10-9-17(16-24-18-5-1-2-6-19(18)25(35)32-31-24)15-20(21)26(36)33-11-13-34(14-12-33)27-29-22-7-3-4-8-23(22)30-27/h1-10,15H,11-14,16H2,(H,29,30)(H,32,35)
InChIKeyUZRDJSUCQHYBFN-UHFFFAOYSA-N
XLogP3.49
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one 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 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 164609478) is 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is UZRDJSUCQHYBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2/c28-21-10-9-17(16-24-18-5-1-2-6-19(18)25(35)32-31-24)15-20(21)26(36)33-11-13-34(14-12-33)27-29-22-7-3-4-8-23(22)30-27/h1-10,15H,11-14,16H2,(H,29,30)(H,32,35).
What are the key properties of 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 482.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 164609478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).