4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C29H33FN4O3S — CID 56651314

IUPAC4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)(SC1CCCC1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C29H33FN4O3S/c1-29(2,38-20-7-3-4-8-20)28(37)34-15-13-33(14-16-34)27(36)23-17-19(11-12-24(23)30)18-25-21-9-5-6-10-22(21)26(35)32-31-25/h5-6,9-12,17,20H,3-4,7-8,13-16,18H2,1-2H3,(H,32,35)
InChIKeyIACSVDFTLHNHBW-UHFFFAOYSA-N
MW536.67 g/mol
LogP4.39
Rot. Bonds6

About 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 56651314) has the molecular formula C29H33FN4O3S and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID56651314
Molecular FormulaC29H33FN4O3S
Molecular Weight536.67 g/mol
Exact Mass536.23
IUPAC Name4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)(SC1CCCC1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C29H33FN4O3S/c1-29(2,38-20-7-3-4-8-20)28(37)34-15-13-33(14-16-34)27(36)23-17-19(11-12-24(23)30)18-25-21-9-5-6-10-22(21)26(35)32-31-25/h5-6,9-12,17,20H,3-4,7-8,13-16,18H2,1-2H3,(H,32,35)
InChIKeyIACSVDFTLHNHBW-UHFFFAOYSA-N
XLogP4.39
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 176581489
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate;ethane;(3Z)-hexa-1,3,5-triene
CID 145396312
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
4-[[4-fluoro-3-[4-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 70255977
6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56652000

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 56651314) is 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CC(C)(SC1CCCC1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IACSVDFTLHNHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3S/c1-29(2,38-20-7-3-4-8-20)28(37)34-15-13-33(14-16-34)27(36)23-17-19(11-12-24(23)30)18-25-21-9-5-6-10-22(21)26(35)32-31-25/h5-6,9-12,17,20H,3-4,7-8,13-16,18H2,1-2H3,(H,32,35).
What are the key properties of 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 536.67 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56651314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).