4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one

C26H27FN4O2 — CID 90894652

IUPAC4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one
SMILESCc1cnnc(Cc2ccc(F)c(C(=O)N3CCN(CCc4ccccc4)C(=O)C3)c2)c1C
InChIInChI=1S/C26H27FN4O2/c1-18-16-28-29-24(19(18)2)15-21-8-9-23(27)22(14-21)26(33)31-13-12-30(25(32)17-31)11-10-20-6-4-3-5-7-20/h3-9,14,16H,10-13,15,17H2,1-2H3
InChIKeyVIEZVUKRNOMZIV-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.35
Rot. Bonds6

About 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one

4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one (PubChem CID 90894652) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one
PubChem CID90894652
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one
SMILESCc1cnnc(Cc2ccc(F)c(C(=O)N3CCN(CCc4ccccc4)C(=O)C3)c2)c1C
InChIInChI=1S/C26H27FN4O2/c1-18-16-28-29-24(19(18)2)15-21-8-9-23(27)22(14-21)26(33)31-13-12-30(25(32)17-31)11-10-20-6-4-3-5-7-20/h3-9,14,16H,10-13,15,17H2,1-2H3
InChIKeyVIEZVUKRNOMZIV-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one with MolForge

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Related Compounds

2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetic acid
CID 68506174
[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone
CID 91427238
3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68503585
3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925371
3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87478080
3-[[3-[4-[(1R)-2,2-difluoro-1-phenylethyl]-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87478082
methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 162068226
3-[[4-fluoro-3-[3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171923553
3-[[4-fluoro-3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87477455
4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one
CID 118789675
3-[[3-[4-(4,4-dimethylcyclohexyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68505180
3-[[3-[4-(4-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68502453

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one?
The IUPAC name of 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one (CID 90894652) is 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one is Cc1cnnc(Cc2ccc(F)c(C(=O)N3CCN(CCc4ccccc4)C(=O)C3)c2)c1C.
What is the InChIKey of 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one?
The InChIKey is VIEZVUKRNOMZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-18-16-28-29-24(19(18)2)15-21-8-9-23(27)22(14-21)26(33)31-13-12-30(25(32)17-31)11-10-20-6-4-3-5-7-20/h3-9,14,16H,10-13,15,17H2,1-2H3.
What are the key properties of 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one?
4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one has a molecular weight of 446.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 90894652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).