[4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

C25H21FN4O — CID 46891045

IUPAC[4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H21FN4O/c26-20-12-10-18(11-13-20)23-21-8-4-5-9-22(21)24(28-27-23)29-14-16-30(17-15-29)25(31)19-6-2-1-3-7-19/h1-13H,14-17H2
InChIKeyRLKMYAFETBKMKT-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.40
Rot. Bonds3

About [4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

[4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 46891045) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is [4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
PubChem CID46891045
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name[4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H21FN4O/c26-20-12-10-18(11-13-20)23-21-8-4-5-9-22(21)24(28-27-23)29-14-16-30(17-15-29)25(31)19-6-2-1-3-7-19/h1-13H,14-17H2
InChIKeyRLKMYAFETBKMKT-UHFFFAOYSA-N
XLogP4.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone 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-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (CID 46891045) is [4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of [4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is RLKMYAFETBKMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O/c26-20-12-10-18(11-13-20)23-21-8-4-5-9-22(21)24(28-27-23)29-14-16-30(17-15-29)25(31)19-6-2-1-3-7-19/h1-13H,14-17H2.
What are the key properties of [4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
[4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 412.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46891045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).