1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine

C25H23F2N4+ — CID 6408854

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine
SMILESFc1ccc(-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)c3ccccc23)cc1F
InChIInChI=1S/C25H22F2N4/c26-22-11-10-19(16-23(22)27)24-20-8-4-5-9-21(20)25(29-28-24)31-14-12-30(13-15-31)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2/p+1
InChIKeyFEZCILATBBHRBL-UHFFFAOYSA-O
MW417.48 g/mol
LogP3.48
Rot. Bonds4

About 1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine

1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine (PubChem CID 6408854) has the molecular formula C25H23F2N4+ and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine
PubChem CID6408854
Molecular FormulaC25H23F2N4+
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine
SMILESFc1ccc(-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)c3ccccc23)cc1F
InChIInChI=1S/C25H22F2N4/c26-22-11-10-19(16-23(22)27)24-20-8-4-5-9-21(20)25(29-28-24)31-14-12-30(13-15-31)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2/p+1
InChIKeyFEZCILATBBHRBL-UHFFFAOYSA-O
XLogP3.48
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine
CID 3445486
2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol
CID 6956791
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
1-(4-methylpiperazin-1-yl)-4-phenylphthalazine;hydrochloride
CID 45261463
1-(4-chlorophenyl)-4-[4-(cyclopropylmethyl)piperazin-1-yl]phthalazine
CID 134471580
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 3433178
4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline
CID 2514358
1-benzyl-4-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]phthalazine
CID 25065067
2-(3,4-difluorophenyl)-4-piperidin-1-ylquinazoline
CID 25133120
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide
CID 46856173

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine (CID 6408854) is 1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine is Fc1ccc(-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)c3ccccc23)cc1F.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine?
The InChIKey is FEZCILATBBHRBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22F2N4/c26-22-11-10-19(16-23(22)27)24-20-8-4-5-9-21(20)25(29-28-24)31-14-12-30(13-15-31)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2/p+1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine?
1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine has a molecular weight of 417.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine is sourced from PubChem (CID 6408854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).