1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium

C22H27FN6O2+2 — CID 6986154

IUPAC1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@H](c2ccccc2F)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25FN6O2/c1-2-27-9-11-28(12-10-27)21(17-5-3-4-6-18(17)23)22-24-25-26-29(22)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13,21H,2,9-12,14-15H2,1H3/p+2/t21-/m1/s1
InChIKeyDYNGVUSVZVHANJ-OAQYLSRUSA-P
MW426.50 g/mol
LogP-0.52
Rot. Bonds6

About 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium

1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium (PubChem CID 6986154) has the molecular formula C22H27FN6O2+2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
PubChem CID6986154
Molecular FormulaC22H27FN6O2+2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@H](c2ccccc2F)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25FN6O2/c1-2-27-9-11-28(12-10-27)21(17-5-3-4-6-18(17)23)22-24-25-26-29(22)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13,21H,2,9-12,14-15H2,1H3/p+2/t21-/m1/s1
InChIKeyDYNGVUSVZVHANJ-OAQYLSRUSA-P
XLogP-0.52
TPSA70.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7397015
1-[(R)-(2-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396627
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
CID 1447600
1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
CID 7389494
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]pentyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7396975
4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium
CID 6986164
1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7396452
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-[(R)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7391705
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium (CID 6986154) is 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+]([C@H](c2ccccc2F)c2nnnn2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is DYNGVUSVZVHANJ-OAQYLSRUSA-P. The full InChI is InChI=1S/C22H25FN6O2/c1-2-27-9-11-28(12-10-27)21(17-5-3-4-6-18(17)23)22-24-25-26-29(22)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13,21H,2,9-12,14-15H2,1H3/p+2/t21-/m1/s1.
What are the key properties of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium?
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 426.50 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 6986154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).