2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one

C22H22BrFN4O2 — CID 45140509

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
SMILESCN1CCN(C(=O)Cc2nn(Cc3ccc(Br)cc3F)c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H22BrFN4O2/c1-26-8-10-27(11-9-26)21(29)13-20-17-4-2-3-5-18(17)22(30)28(25-20)14-15-6-7-16(23)12-19(15)24/h2-7,12H,8-11,13-14H2,1H3
InChIKeyLIEVXSLQCKVOGT-UHFFFAOYSA-N
MW473.35 g/mol
LogP2.66
Rot. Bonds4

About 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one

2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one (PubChem CID 45140509) has the molecular formula C22H22BrFN4O2 and a molecular weight of 473.35 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
PubChem CID45140509
Molecular FormulaC22H22BrFN4O2
Molecular Weight473.35 g/mol
Exact Mass472.09
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
SMILESCN1CCN(C(=O)Cc2nn(Cc3ccc(Br)cc3F)c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H22BrFN4O2/c1-26-8-10-27(11-9-26)21(29)13-20-17-4-2-3-5-18(17)22(30)28(25-20)14-15-6-7-16(23)12-19(15)24/h2-7,12H,8-11,13-14H2,1H3
InChIKeyLIEVXSLQCKVOGT-UHFFFAOYSA-N
XLogP2.66
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one with MolForge

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Related Compounds

2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
CID 54189022
tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate
CID 15669764
4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 55381465
2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid
CID 57101271
N-(4-bromo-2-fluorophenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 5077744
4-[2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 26382668
2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 9205666
2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
CID 102534128
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55594340
2-methyl-4-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]phthalazin-1-one
CID 55379468

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one (CID 45140509) is 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one is CN1CCN(C(=O)Cc2nn(Cc3ccc(Br)cc3F)c(=O)c3ccccc23)CC1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one?
The InChIKey is LIEVXSLQCKVOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O2/c1-26-8-10-27(11-9-26)21(29)13-20-17-4-2-3-5-18(17)22(30)28(25-20)14-15-6-7-16(23)12-19(15)24/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one?
2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one has a molecular weight of 473.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 45140509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).