N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide

C16H12FN3O4 — CID 2811097

IUPACN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NCc1cc(F)cc2c1OCOC2)c1ccc2nonc2c1
InChIInChI=1S/C16H12FN3O4/c17-12-3-10(15-11(4-12)7-22-8-23-15)6-18-16(21)9-1-2-13-14(5-9)20-24-19-13/h1-5H,6-8H2,(H,18,21)
InChIKeyXJVOMQJFZJICLL-UHFFFAOYSA-N
MW329.29 g/mol
LogP2.16
Rot. Bonds3

About N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide

N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 2811097) has the molecular formula C16H12FN3O4 and a molecular weight of 329.29 g/mol. Its IUPAC name is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID2811097
Molecular FormulaC16H12FN3O4
Molecular Weight329.29 g/mol
Exact Mass329.08
IUPAC NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NCc1cc(F)cc2c1OCOC2)c1ccc2nonc2c1
InChIInChI=1S/C16H12FN3O4/c17-12-3-10(15-11(4-12)7-22-8-23-15)6-18-16(21)9-1-2-13-14(5-9)20-24-19-13/h1-5H,6-8H2,(H,18,21)
InChIKeyXJVOMQJFZJICLL-UHFFFAOYSA-N
XLogP2.16
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 2811097) is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide is O=C(NCc1cc(F)cc2c1OCOC2)c1ccc2nonc2c1.
What is the InChIKey of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is XJVOMQJFZJICLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4/c17-12-3-10(15-11(4-12)7-22-8-23-15)6-18-16(21)9-1-2-13-14(5-9)20-24-19-13/h1-5H,6-8H2,(H,18,21).
What are the key properties of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 329.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 2811097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).