6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C29H27BrFN5O3S — CID 56652000

IUPAC6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)(Sc1ccccn1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(Br)cc34)ccc2F)CC1
InChIInChI=1S/C29H27BrFN5O3S/c1-29(2,40-25-5-3-4-10-32-25)28(39)36-13-11-35(12-14-36)27(38)22-15-18(6-9-23(22)31)16-24-21-17-19(30)7-8-20(21)26(37)34-33-24/h3-10,15,17H,11-14,16H2,1-2H3,(H,34,37)
InChIKeyYQGKBWPHFARWDH-UHFFFAOYSA-N
MW624.54 g/mol
LogP4.67
Rot. Bonds6

About 6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 56652000) has the molecular formula C29H27BrFN5O3S and a molecular weight of 624.54 g/mol. Its IUPAC name is 6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID56652000
Molecular FormulaC29H27BrFN5O3S
Molecular Weight624.54 g/mol
Exact Mass623.10
IUPAC Name6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)(Sc1ccccn1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(Br)cc34)ccc2F)CC1
InChIInChI=1S/C29H27BrFN5O3S/c1-29(2,40-25-5-3-4-10-32-25)28(39)36-13-11-35(12-14-36)27(38)22-15-18(6-9-23(22)31)16-24-21-17-19(30)7-8-20(21)26(37)34-33-24/h3-10,15,17H,11-14,16H2,1-2H3,(H,34,37)
InChIKeyYQGKBWPHFARWDH-UHFFFAOYSA-N
XLogP4.67
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56651314
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
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
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56650299
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 123495790
6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 169220226

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 56652000) is 6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC(C)(Sc1ccccn1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(Br)cc34)ccc2F)CC1.
What is the InChIKey of 6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is YQGKBWPHFARWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrFN5O3S/c1-29(2,40-25-5-3-4-10-32-25)28(39)36-13-11-35(12-14-36)27(38)22-15-18(6-9-23(22)31)16-24-21-17-19(30)7-8-20(21)26(37)34-33-24/h3-10,15,17H,11-14,16H2,1-2H3,(H,34,37).
What are the key properties of 6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 624.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[4-fluoro-3-[4-(2-methyl-2-pyridin-2-ylsulfanylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56652000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).