4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium

C27H31FN3O2+ — CID 88855402

IUPAC4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium
SMILESCC(C)[N+]1(Cc2cncc(-c3ccc(F)cc3)c2)CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C27H31FN3O2/c1-20(2)31(19-21-16-23(18-29-17-21)22-6-8-24(28)9-7-22)12-10-30(11-13-31)25-4-3-5-26-27(25)33-15-14-32-26/h3-9,16-18,20H,10-15,19H2,1-2H3/q+1
InChIKeyVGUAWLHFKWGEAN-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.90
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium

4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium (PubChem CID 88855402) has the molecular formula C27H31FN3O2+ and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium
PubChem CID88855402
Molecular FormulaC27H31FN3O2+
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium
SMILESCC(C)[N+]1(Cc2cncc(-c3ccc(F)cc3)c2)CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C27H31FN3O2/c1-20(2)31(19-21-16-23(18-29-17-21)22-6-8-24(28)9-7-22)12-10-30(11-13-31)25-4-3-5-26-27(25)33-15-14-32-26/h3-9,16-18,20H,10-15,19H2,1-2H3/q+1
InChIKeyVGUAWLHFKWGEAN-UHFFFAOYSA-N
XLogP4.90
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium (CID 88855402) is 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium is CC(C)[N+]1(Cc2cncc(-c3ccc(F)cc3)c2)CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium?
The InChIKey is VGUAWLHFKWGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN3O2/c1-20(2)31(19-21-16-23(18-29-17-21)22-6-8-24(28)9-7-22)12-10-30(11-13-31)25-4-3-5-26-27(25)33-15-14-32-26/h3-9,16-18,20H,10-15,19H2,1-2H3/q+1.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium?
4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium has a molecular weight of 448.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-propan-2-ylpiperazin-1-ium is sourced from PubChem (CID 88855402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).