1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine

C26H24FN4O2+ — CID 3445486

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine
SMILESFc1ccc(-c2nnc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc23)cc1
InChIInChI=1S/C26H23FN4O2/c27-20-8-6-19(7-9-20)25-21-3-1-2-4-22(21)26(29-28-25)31-13-11-30(12-14-31)16-18-5-10-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2/p+1
InChIKeyYKCHHTNGZNGZGJ-UHFFFAOYSA-O
MW443.50 g/mol
LogP3.07
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine (PubChem CID 3445486) has the molecular formula C26H24FN4O2+ and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine
PubChem CID3445486
Molecular FormulaC26H24FN4O2+
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine
SMILESFc1ccc(-c2nnc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc23)cc1
InChIInChI=1S/C26H23FN4O2/c27-20-8-6-19(7-9-20)25-21-3-1-2-4-22(21)26(29-28-25)31-13-11-30(12-14-31)16-18-5-10-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2/p+1
InChIKeyYKCHHTNGZNGZGJ-UHFFFAOYSA-O
XLogP3.07
TPSA51.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-(4-benzylpiperazin-4-ium-1-yl)-4-(3,4-difluorophenyl)phthalazine
CID 6408854
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline
CID 4523891
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2479284
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690648
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8906548
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389503

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine (CID 3445486) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine is Fc1ccc(-c2nnc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine?
The InChIKey is YKCHHTNGZNGZGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23FN4O2/c27-20-8-6-19(7-9-20)25-21-3-1-2-4-22(21)26(29-28-25)31-13-11-30(12-14-31)16-18-5-10-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2/p+1.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine has a molecular weight of 443.50 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)phthalazine is sourced from PubChem (CID 3445486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).