3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one

C25H23FN4O3 — CID 110250359

IUPAC3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESC=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)C(Cc2cccc(-c3cccc(F)c3)c2)C1=O
InChIInChI=1S/C25H23FN4O3/c1-2-11-29-12-13-30(24(32)21-9-10-23(31)28-27-21)22(25(29)33)15-17-5-3-6-18(14-17)19-7-4-8-20(26)16-19/h2-10,14,16,22H,1,11-13,15H2,(H,28,31)
InChIKeyXLYVBBQMWIDMBM-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.66
Rot. Bonds6

About 3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one

3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 110250359) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID110250359
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESC=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)C(Cc2cccc(-c3cccc(F)c3)c2)C1=O
InChIInChI=1S/C25H23FN4O3/c1-2-11-29-12-13-30(24(32)21-9-10-23(31)28-27-21)22(25(29)33)15-17-5-3-6-18(14-17)19-7-4-8-20(26)16-19/h2-10,14,16,22H,1,11-13,15H2,(H,28,31)
InChIKeyXLYVBBQMWIDMBM-UHFFFAOYSA-N
XLogP2.66
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Olaparib
CID 23725625
4-((4-Fluoro-3-(piperazine-1-carbonyl)phenyl)methyl)-1,2-dihydrophthalazin-1-one
CID 11726399
4-[[3-(Piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132612
4-({4-Fluoro-3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133631
4-({3-[(4-Ethylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133632
4-({4-Fluoro-3-[(4-propylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133633
4-[(3-{[4-(Cyclopropylmethyl)piperazin-1-yl]carbonyl}-4-fluorophenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25133974
4-(3-(4-Acetylpiperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one
CID 25133975
4-({4-Fluoro-3-[(4-propanoylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133976
8-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 69319608
8-[[4-fluoro-3-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 69323902
4-({3-[(4-Benzoylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133282

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one (CID 110250359) is 3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one is C=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)C(Cc2cccc(-c3cccc(F)c3)c2)C1=O.
What is the InChIKey of 3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is XLYVBBQMWIDMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-2-11-29-12-13-30(24(32)21-9-10-23(31)28-27-21)22(25(29)33)15-17-5-3-6-18(14-17)19-7-4-8-20(26)16-19/h2-10,14,16,22H,1,11-13,15H2,(H,28,31).
What are the key properties of 3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one?
3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 446.48 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 110250359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).