(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one

C14H15BrFNO4 — CID 121372361

IUPAC(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one
SMILESO=C1N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CO)C[C@H]2CO1
InChIInChI=1S/C14H15BrFNO4/c15-9-1-2-12(16)11(4-9)14-7-21-10(5-18)3-8(14)6-20-13(19)17-14/h1-2,4,8,10,18H,3,5-7H2,(H,17,19)/t8-,10+,14-/m0/s1
InChIKeyFSKPFTVUJDHFRE-HNXYLICVSA-N
MW360.18 g/mol
LogP1.92
Rot. Bonds2

About (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one

(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one (PubChem CID 121372361) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one
PubChem CID121372361
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one
SMILESO=C1N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CO)C[C@H]2CO1
InChIInChI=1S/C14H15BrFNO4/c15-9-1-2-12(16)11(4-9)14-7-21-10(5-18)3-8(14)6-20-13(19)17-14/h1-2,4,8,10,18H,3,5-7H2,(H,17,19)/t8-,10+,14-/m0/s1
InChIKeyFSKPFTVUJDHFRE-HNXYLICVSA-N
XLogP1.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one?
The IUPAC name of (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one (CID 121372361) is (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one.
What is the SMILES notation for (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one is O=C1N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CO)C[C@H]2CO1.
What is the InChIKey of (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one?
The InChIKey is FSKPFTVUJDHFRE-HNXYLICVSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c15-9-1-2-12(16)11(4-9)14-7-21-10(5-18)3-8(14)6-20-13(19)17-14/h1-2,4,8,10,18H,3,5-7H2,(H,17,19)/t8-,10+,14-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one?
(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one has a molecular weight of 360.18 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 121372361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).