4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

C24H27FN4O2 — CID 16671327

IUPAC4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESCC(C)[C@H]1CN(Cc2ccccc2F)CCN1C(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C24H27FN4O2/c1-16(2)22-15-28(14-17-7-3-6-10-20(17)25)11-12-29(22)23(30)13-21-18-8-4-5-9-19(18)24(31)27-26-21/h3-10,16,22H,11-15H2,1-2H3,(H,27,31)/t22-/m1/s1
InChIKeyGNXOUDILVVPRFQ-JOCHJYFZSA-N
MW422.50 g/mol
LogP2.97
Rot. Bonds5

About 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 16671327) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
PubChem CID16671327
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESCC(C)[C@H]1CN(Cc2ccccc2F)CCN1C(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C24H27FN4O2/c1-16(2)22-15-28(14-17-7-3-6-10-20(17)25)11-12-29(22)23(30)13-21-18-8-4-5-9-19(18)24(31)27-26-21/h3-10,16,22H,11-15H2,1-2H3,(H,27,31)/t22-/m1/s1
InChIKeyGNXOUDILVVPRFQ-JOCHJYFZSA-N
XLogP2.97
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one
CID 16671202
(1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone
CID 16671154
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 51473384
4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 167891225
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
(2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 40816558
4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 24626134
4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid
CID 167858901
4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one
CID 166185768
(2R)-1-acetyl-4-[(2-fluorophenyl)methyl]piperazine-2-carboxamide
CID 124972311
4-[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 27333131
4-[2-oxo-2-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethyl]-2H-phthalazin-1-one
CID 16622943

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (CID 16671327) is 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is CC(C)[C@H]1CN(Cc2ccccc2F)CCN1C(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The InChIKey is GNXOUDILVVPRFQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16(2)22-15-28(14-17-7-3-6-10-20(17)25)11-12-29(22)23(30)13-21-18-8-4-5-9-19(18)24(31)27-26-21/h3-10,16,22H,11-15H2,1-2H3,(H,27,31)/t22-/m1/s1.
What are the key properties of 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 422.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 16671327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).