N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide

C13H10BrFN2O3 — CID 124844758

IUPACN-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N[C@H]2COc3cc(F)c(Br)cc32)on1
InChIInChI=1S/C13H10BrFN2O3/c1-6-2-12(20-17-6)13(18)16-10-5-19-11-4-9(15)8(14)3-7(10)11/h2-4,10H,5H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyGSUXMBHKHJSHPS-JTQLQIEISA-N
MW341.14 g/mol
LogP2.75
Rot. Bonds2

About N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide

N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 124844758) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID124844758
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC NameN-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N[C@H]2COc3cc(F)c(Br)cc32)on1
InChIInChI=1S/C13H10BrFN2O3/c1-6-2-12(20-17-6)13(18)16-10-5-19-11-4-9(15)8(14)3-7(10)11/h2-4,10H,5H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyGSUXMBHKHJSHPS-JTQLQIEISA-N
XLogP2.75
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide (CID 124844758) is N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)N[C@H]2COc3cc(F)c(Br)cc32)on1.
What is the InChIKey of N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is GSUXMBHKHJSHPS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c1-6-2-12(20-17-6)13(18)16-10-5-19-11-4-9(15)8(14)3-7(10)11/h2-4,10H,5H2,1H3,(H,16,18)/t10-/m0/s1.
What are the key properties of N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 341.14 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 124844758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).