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

C30H27Cl2FN4O4 — CID 56650299

IUPAC4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)(Oc1cccc(Cl)c1Cl)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C30H27Cl2FN4O4/c1-30(2,41-25-9-5-8-22(31)26(25)32)29(40)37-14-12-36(13-15-37)28(39)21-16-18(10-11-23(21)33)17-24-19-6-3-4-7-20(19)27(38)35-34-24/h3-11,16H,12-15,17H2,1-2H3,(H,35,38)
InChIKeyUZVOZEFNRXZIRY-UHFFFAOYSA-N
MW597.47 g/mol
LogP5.10
Rot. Bonds6

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

4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 56650299) has the molecular formula C30H27Cl2FN4O4 and a molecular weight of 597.47 g/mol. Its IUPAC name is 4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID56650299
Molecular FormulaC30H27Cl2FN4O4
Molecular Weight597.47 g/mol
Exact Mass596.14
IUPAC Name4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)(Oc1cccc(Cl)c1Cl)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C30H27Cl2FN4O4/c1-30(2,41-25-9-5-8-22(31)26(25)32)29(40)37-14-12-36(13-15-37)28(39)21-16-18(10-11-23(21)33)17-24-19-6-3-4-7-20(19)27(38)35-34-24/h3-11,16H,12-15,17H2,1-2H3,(H,35,38)
InChIKeyUZVOZEFNRXZIRY-UHFFFAOYSA-N
XLogP5.10
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
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-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56651314
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
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 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate;ethane;(3Z)-hexa-1,3,5-triene
CID 145396312
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-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 57405915
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 56650299) is 4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CC(C)(Oc1cccc(Cl)c1Cl)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is UZVOZEFNRXZIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4/c1-30(2,41-25-9-5-8-22(31)26(25)32)29(40)37-14-12-36(13-15-37)28(39)21-16-18(10-11-23(21)33)17-24-19-6-3-4-7-20(19)27(38)35-34-24/h3-11,16H,12-15,17H2,1-2H3,(H,35,38).
What are the key properties of 4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[2-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 597.47 g/mol, XLogP of 5.10, 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-(2,3-dichlorophenoxy)-2-methylpropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56650299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).