6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one

C17H15FN2O3 — CID 15675988

IUPAC6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NCC3COc4ccccc4C3)cc2o1
InChIInChI=1S/C17H15FN2O3/c18-12-6-14-16(23-17(21)20-14)7-13(12)19-8-10-5-11-3-1-2-4-15(11)22-9-10/h1-4,6-7,10,19H,5,8-9H2,(H,20,21)
InChIKeyISQVJHZXOOCAKN-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.92
Rot. Bonds3

About 6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one

6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one (PubChem CID 15675988) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one
PubChem CID15675988
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NCC3COc4ccccc4C3)cc2o1
InChIInChI=1S/C17H15FN2O3/c18-12-6-14-16(23-17(21)20-14)7-13(12)19-8-10-5-11-3-1-2-4-15(11)22-9-10/h1-4,6-7,10,19H,5,8-9H2,(H,20,21)
InChIKeyISQVJHZXOOCAKN-UHFFFAOYSA-N
XLogP2.92
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one (CID 15675988) is 6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(F)c(NCC3COc4ccccc4C3)cc2o1.
What is the InChIKey of 6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one?
The InChIKey is ISQVJHZXOOCAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c18-12-6-14-16(23-17(21)20-14)7-13(12)19-8-10-5-11-3-1-2-4-15(11)22-9-10/h1-4,6-7,10,19H,5,8-9H2,(H,20,21).
What are the key properties of 6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one?
6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one has a molecular weight of 314.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-chromen-3-ylmethylamino)-5-fluoro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 15675988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).