7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one

C20H17FN2O3 — CID 118667627

IUPAC7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(F)cc4o3)c(=O)oc2c1
InChIInChI=1S/C20H17FN2O3/c1-3-23(4-2)14-7-5-12-9-15(20(24)26-17(12)11-14)19-22-16-8-6-13(21)10-18(16)25-19/h5-11H,3-4H2,1-2H3
InChIKeyVYIWWLMNBGMYES-UHFFFAOYSA-N
MW352.37 g/mol
LogP4.59
Rot. Bonds4

About 7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one

7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one (PubChem CID 118667627) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one
PubChem CID118667627
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(F)cc4o3)c(=O)oc2c1
InChIInChI=1S/C20H17FN2O3/c1-3-23(4-2)14-7-5-12-9-15(20(24)26-17(12)11-14)19-22-16-8-6-13(21)10-18(16)25-19/h5-11H,3-4H2,1-2H3
InChIKeyVYIWWLMNBGMYES-UHFFFAOYSA-N
XLogP4.59
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one (CID 118667627) is 7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one is CCN(CC)c1ccc2cc(-c3nc4ccc(F)cc4o3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one?
The InChIKey is VYIWWLMNBGMYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-3-23(4-2)14-7-5-12-9-15(20(24)26-17(12)11-14)19-22-16-8-6-13(21)10-18(16)25-19/h5-11H,3-4H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one?
7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one has a molecular weight of 352.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(6-fluoro-1,3-benzoxazol-2-yl)chromen-2-one is sourced from PubChem (CID 118667627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).