[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C21H17FN2O7 — CID 55644842

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)C1CC(c3cccc(F)c3)=NO1)OCO2
InChIInChI=1S/C21H17FN2O7/c1-11(25)14-6-17-18(30-10-29-17)8-16(14)23-20(26)9-28-21(27)19-7-15(24-31-19)12-3-2-4-13(22)5-12/h2-6,8,19H,7,9-10H2,1H3,(H,23,26)
InChIKeyNRFAQMLDKYRKNK-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.43
Rot. Bonds6

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 55644842) has the molecular formula C21H17FN2O7 and a molecular weight of 428.37 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID55644842
Molecular FormulaC21H17FN2O7
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)C1CC(c3cccc(F)c3)=NO1)OCO2
InChIInChI=1S/C21H17FN2O7/c1-11(25)14-6-17-18(30-10-29-17)8-16(14)23-20(26)9-28-21(27)19-7-15(24-31-19)12-3-2-4-13(22)5-12/h2-6,8,19H,7,9-10H2,1H3,(H,23,26)
InChIKeyNRFAQMLDKYRKNK-UHFFFAOYSA-N
XLogP2.43
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 75405287
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 18189734
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613319
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 55644894
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519888
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide
CID 29242319
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793688
N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 55644842) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)C1CC(c3cccc(F)c3)=NO1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is NRFAQMLDKYRKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O7/c1-11(25)14-6-17-18(30-10-29-17)8-16(14)23-20(26)9-28-21(27)19-7-15(24-31-19)12-3-2-4-13(22)5-12/h2-6,8,19H,7,9-10H2,1H3,(H,23,26).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 55644842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).