5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one

C14H15FN2O3 — CID 67918515

IUPAC5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NC[C@H]3C[C@H]4CC[C@@H]3O4)cc2o1
InChIInChI=1S/C14H15FN2O3/c15-9-4-11-13(20-14(18)17-11)5-10(9)16-6-7-3-8-1-2-12(7)19-8/h4-5,7-8,12,16H,1-3,6H2,(H,17,18)/t7-,8-,12+/m1/s1
InChIKeyUWRNOZAZADKROY-RWYTXXIDSA-N
MW278.28 g/mol
LogP2.24
Rot. Bonds3

About 5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one

5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 67918515) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID67918515
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NC[C@H]3C[C@H]4CC[C@@H]3O4)cc2o1
InChIInChI=1S/C14H15FN2O3/c15-9-4-11-13(20-14(18)17-11)5-10(9)16-6-7-3-8-1-2-12(7)19-8/h4-5,7-8,12,16H,1-3,6H2,(H,17,18)/t7-,8-,12+/m1/s1
InChIKeyUWRNOZAZADKROY-RWYTXXIDSA-N
XLogP2.24
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one (CID 67918515) is 5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(F)c(NC[C@H]3C[C@H]4CC[C@@H]3O4)cc2o1.
What is the InChIKey of 5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is UWRNOZAZADKROY-RWYTXXIDSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-9-4-11-13(20-14(18)17-11)5-10(9)16-6-7-3-8-1-2-12(7)19-8/h4-5,7-8,12,16H,1-3,6H2,(H,17,18)/t7-,8-,12+/m1/s1.
What are the key properties of 5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one?
5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 278.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 67918515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).