4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one

C23H25FN4O2 — CID 16671202

IUPAC4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESCC(C)[C@H]1CN(Cc2ccccc2F)CCN1C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C23H25FN4O2/c1-15(2)20-14-27(13-16-7-3-6-10-19(16)24)11-12-28(20)23(30)21-17-8-4-5-9-18(17)22(29)26-25-21/h3-10,15,20H,11-14H2,1-2H3,(H,26,29)/t20-/m1/s1
InChIKeyOLGYPBKMUWMUPF-HXUWFJFHSA-N
MW408.48 g/mol
LogP3.04
Rot. Bonds4

About 4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one

4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 16671202) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID16671202
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESCC(C)[C@H]1CN(Cc2ccccc2F)CCN1C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C23H25FN4O2/c1-15(2)20-14-27(13-16-7-3-6-10-19(16)24)11-12-28(20)23(30)21-17-8-4-5-9-18(17)22(29)26-25-21/h3-10,15,20H,11-14H2,1-2H3,(H,26,29)/t20-/m1/s1
InChIKeyOLGYPBKMUWMUPF-HXUWFJFHSA-N
XLogP3.04
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 16671327
(1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone
CID 16671154
4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-2H-phthalazin-1-one
CID 37332382
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 46684946
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
(2R)-1-acetyl-4-[(2-fluorophenyl)methyl]piperazine-2-carboxamide
CID 124972311
4-(3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-2H-phthalazin-1-one
CID 71864171
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
N-[2-(2-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 27847901
1H-indazol-3-yl-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 94200752
4-(2,5-dimethylmorpholine-4-carbonyl)-2H-phthalazin-1-one
CID 43420923
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 9143979

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one (CID 16671202) is 4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one is CC(C)[C@H]1CN(Cc2ccccc2F)CCN1C(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is OLGYPBKMUWMUPF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-15(2)20-14-27(13-16-7-3-6-10-19(16)24)11-12-28(20)23(30)21-17-8-4-5-9-18(17)22(29)26-25-21/h3-10,15,20H,11-14H2,1-2H3,(H,26,29)/t20-/m1/s1.
What are the key properties of 4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 408.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 16671202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).