2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole

C22H21FN2O3 — CID 43013095

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(CN3CCCC3c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C22H21FN2O3/c23-17-6-3-15(4-7-17)21-13-24-22(28-21)14-25-9-1-2-18(25)16-5-8-19-20(12-16)27-11-10-26-19/h3-8,12-13,18H,1-2,9-11,14H2
InChIKeyYWBXGWNNHSEUCT-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.59
Rot. Bonds4

About 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (PubChem CID 43013095) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
PubChem CID43013095
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(CN3CCCC3c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C22H21FN2O3/c23-17-6-3-15(4-7-17)21-13-24-22(28-21)14-25-9-1-2-18(25)16-5-8-19-20(12-16)27-11-10-26-19/h3-8,12-13,18H,1-2,9-11,14H2
InChIKeyYWBXGWNNHSEUCT-UHFFFAOYSA-N
XLogP4.59
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 95569830
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 41137505
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine
CID 146419523
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-fluorophenyl]pyridine
CID 146419408
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 47521726
7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole
CID 167017510
4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole
CID 146419355
5-phenyl-2-[[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 94173381
2-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-pyrazol-1-ylpyridine
CID 146419629
5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 51223862
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
CID 146419494

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (CID 43013095) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is Fc1ccc(-c2cnc(CN3CCCC3c3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is YWBXGWNNHSEUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c23-17-6-3-15(4-7-17)21-13-24-22(28-21)14-25-9-1-2-18(25)16-5-8-19-20(12-16)27-11-10-26-19/h3-8,12-13,18H,1-2,9-11,14H2.
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 380.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 43013095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).