1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine

C18H20FN3O2 — CID 56926587

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine
SMILESFc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1
InChIInChI=1S/C18H20FN3O2/c19-18-4-1-14(12-20-18)13-21-5-7-22(8-6-21)15-2-3-16-17(11-15)24-10-9-23-16/h1-4,11-12H,5-10,13H2
InChIKeyNAIGOHVHPOGNLZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.31
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine (PubChem CID 56926587) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine
PubChem CID56926587
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine
SMILESFc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1
InChIInChI=1S/C18H20FN3O2/c19-18-4-1-14(12-20-18)13-21-5-7-22(8-6-21)15-2-3-16-17(11-15)24-10-9-23-16/h1-4,11-12H,5-10,13H2
InChIKeyNAIGOHVHPOGNLZ-UHFFFAOYSA-N
XLogP2.31
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-((5-(4-fluorophenyl)-3-pyridinyl)methyl)piperazine
CID 9887537
Adoprazine hydrochloride
CID 42631781
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 961305
5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine
CID 16749217
3-(6-tert-butylpyridin-3-yl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide
CID 10215323
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(6-(trifluoromethyl)pyridin-3-yl)acrylamide
CID 11439510
1-(3-Methoxyphenyl)-4-(3-pyridinylmethyl)piperazine
CID 781997
1-[4-(2-methoxyphenoxy)-6-methyl-3-pyridinyl]-N,N-dimethylmethanamine
CID 44452747
1-[4-(2-ethoxyphenoxy)-6-methyl-3-pyridinyl]-N,N-dimethylmethanamine
CID 44453119
1-(3,4-Dimethoxyphenyl)-3-(pyridin-2-yl)piperidin-4-amine
CID 44431764
US10196391, Example 96
CID 121456095
1,6-Naphthyridine, 5,6,7,8-tetrahydro-6-((4-methoxy-3-propoxyphenyl)methyl)-
CID 3058710

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine (CID 56926587) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine is Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine?
The InChIKey is NAIGOHVHPOGNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-18-4-1-14(12-20-18)13-21-5-7-22(8-6-21)15-2-3-16-17(11-15)24-10-9-23-16/h1-4,11-12H,5-10,13H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine has a molecular weight of 329.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoro-3-pyridinyl)methyl]piperazine is sourced from PubChem (CID 56926587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).