6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one

C13H13FN2O3 — CID 15675960

IUPAC6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NCC3=CCCOC3)cc2o1
InChIInChI=1S/C13H13FN2O3/c14-9-4-11-12(19-13(17)16-11)5-10(9)15-6-8-2-1-3-18-7-8/h2,4-5,15H,1,3,6-7H2,(H,16,17)
InChIKeySGAUHPHPTSWQHU-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.02
Rot. Bonds3

About 6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one

6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one (PubChem CID 15675960) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one
PubChem CID15675960
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NCC3=CCCOC3)cc2o1
InChIInChI=1S/C13H13FN2O3/c14-9-4-11-12(19-13(17)16-11)5-10(9)15-6-8-2-1-3-18-7-8/h2,4-5,15H,1,3,6-7H2,(H,16,17)
InChIKeySGAUHPHPTSWQHU-UHFFFAOYSA-N
XLogP2.02
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one (CID 15675960) is 6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(F)c(NCC3=CCCOC3)cc2o1.
What is the InChIKey of 6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one?
The InChIKey is SGAUHPHPTSWQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-9-4-11-12(19-13(17)16-11)5-10(9)15-6-8-2-1-3-18-7-8/h2,4-5,15H,1,3,6-7H2,(H,16,17).
What are the key properties of 6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one?
6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one has a molecular weight of 264.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-dihydro-2H-pyran-5-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 15675960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).