3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane

C20H22FNO2 — CID 13146668

IUPAC3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane
SMILESFc1ccc(C23CCCN(Cc4ccccc4)CC(CO2)O3)cc1
InChIInChI=1S/C20H22FNO2/c21-18-9-7-17(8-10-18)20-11-4-12-22(14-19(24-20)15-23-20)13-16-5-2-1-3-6-16/h1-3,5-10,19H,4,11-15H2
InChIKeyDLUVFLJGSOUCPL-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.69
Rot. Bonds3

About 3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane

3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane (PubChem CID 13146668) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane.

Molecular Properties

Compound Name3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane
PubChem CID13146668
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane
SMILESFc1ccc(C23CCCN(Cc4ccccc4)CC(CO2)O3)cc1
InChIInChI=1S/C20H22FNO2/c21-18-9-7-17(8-10-18)20-11-4-12-22(14-19(24-20)15-23-20)13-16-5-2-1-3-6-16/h1-3,5-10,19H,4,11-15H2
InChIKeyDLUVFLJGSOUCPL-UHFFFAOYSA-N
XLogP3.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8,10-Dioxa-3-azabicyclo(5.2.1)decane, 7-(4-fluorophenyl)-, hydrochloride
CID 3069304
(2S)-1-benzyl-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
CID 44275981
3-(4-Fluorobenzyl)-5-phenyl-1,3-oxazolidine
CID 138756946
3-(2-Fluorobenzyl)-5-phenyl-1,3-oxazolidine
CID 138756957
[3-(Benzyloxy)-2-hydroxypropyl][(4-fluorophenyl)methyl][(oxolan-2-YL)methyl]amine
CID 46006812
2-[3-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3-dihydroisoindole
CID 9840354
N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine
CID 10572231
N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N'-[(4-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10573289
N-benzyl-N-ethyl-3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine
CID 20283048
N-benzyl-3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-N-methylpropan-1-amine
CID 20283050
1-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]-2-propyl-1,3-dihydroisoindole
CID 54383300
7a-(3-Fluorophenyl)-5-methyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine
CID 123691288

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane?
The IUPAC name of 3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane (CID 13146668) is 3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane.
What is the SMILES notation for 3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane?
The canonical SMILES for 3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane is Fc1ccc(C23CCCN(Cc4ccccc4)CC(CO2)O3)cc1.
What is the InChIKey of 3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane?
The InChIKey is DLUVFLJGSOUCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c21-18-9-7-17(8-10-18)20-11-4-12-22(14-19(24-20)15-23-20)13-16-5-2-1-3-6-16/h1-3,5-10,19H,4,11-15H2.
What are the key properties of 3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane?
3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane has a molecular weight of 327.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(4-fluorophenyl)-8,10-dioxa-3-azabicyclo[5.2.1]decane is sourced from PubChem (CID 13146668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).