5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one

C16H15FN2O2 — CID 14500493

IUPAC5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NCCCc3ccccc3)cc2o1
InChIInChI=1S/C16H15FN2O2/c17-12-9-14-15(21-16(20)19-14)10-13(12)18-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,18H,4,7-8H2,(H,19,20)
InChIKeyBHBQNWPJDGIAOE-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.30
Rot. Bonds5

About 5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one

5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 14500493) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one
PubChem CID14500493
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NCCCc3ccccc3)cc2o1
InChIInChI=1S/C16H15FN2O2/c17-12-9-14-15(21-16(20)19-14)10-13(12)18-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,18H,4,7-8H2,(H,19,20)
InChIKeyBHBQNWPJDGIAOE-UHFFFAOYSA-N
XLogP3.30
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one (CID 14500493) is 5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(F)c(NCCCc3ccccc3)cc2o1.
What is the InChIKey of 5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is BHBQNWPJDGIAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c17-12-9-14-15(21-16(20)19-14)10-13(12)18-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,18H,4,7-8H2,(H,19,20).
What are the key properties of 5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one?
5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 286.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(3-phenylpropylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 14500493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).