5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

C20H17FN2O3 — CID 29022737

IUPAC5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESFc1cccc(-c2noc3c2CN(Cc2cccc4c2OCO4)CC3)c1
InChIInChI=1S/C20H17FN2O3/c21-15-5-1-3-13(9-15)19-16-11-23(8-7-17(16)26-22-19)10-14-4-2-6-18-20(14)25-12-24-18/h1-6,9H,7-8,10-12H2
InChIKeyYSURITMVCTUQQJ-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.77
Rot. Bonds3

About 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (PubChem CID 29022737) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
PubChem CID29022737
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESFc1cccc(-c2noc3c2CN(Cc2cccc4c2OCO4)CC3)c1
InChIInChI=1S/C20H17FN2O3/c21-15-5-1-3-13(9-15)19-16-11-23(8-7-17(16)26-22-19)10-14-4-2-6-18-20(14)25-12-24-18/h1-6,9H,7-8,10-12H2
InChIKeyYSURITMVCTUQQJ-UHFFFAOYSA-N
XLogP3.77
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 56742227
5-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 56757738
2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]-5-methoxypyran-4-one
CID 56744214
5-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 56745598
5-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]-1,3-oxazolidin-2-one
CID 56756683
5-[(3R)-1-benzylpyrrolidin-3-yl]-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 92770480
2-amino-1-[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropan-1-one
CID 56758823
3-(3-fluorophenyl)-5-(2,2,6,6-tetramethylpiperidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 56740545
6-(1,3-benzodioxol-4-ylmethyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928390
3-(1,3-benzodioxol-5-yl)-5-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 56743474
[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
CID 155985561
5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 25278315

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The IUPAC name of 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (CID 29022737) is 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The canonical SMILES for 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is Fc1cccc(-c2noc3c2CN(Cc2cccc4c2OCO4)CC3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The InChIKey is YSURITMVCTUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c21-15-5-1-3-13(9-15)19-16-11-23(8-7-17(16)26-22-19)10-14-4-2-6-18-20(14)25-12-24-18/h1-6,9H,7-8,10-12H2.
What are the key properties of 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine has a molecular weight of 352.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 29022737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).