(6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one

C14H14F3NO4 — CID 69004843

IUPAC(6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
SMILESO=C1C(O)OC(O)C2CCC[C@@H](c3cc(F)c(F)c(F)c3)N12
InChIInChI=1S/C14H14F3NO4/c15-7-4-6(5-8(16)11(7)17)9-2-1-3-10-13(20)22-14(21)12(19)18(9)10/h4-5,9-10,13-14,20-21H,1-3H2/t9-,10?,13?,14?/m0/s1
InChIKeyBGNWMIKZDVRZKS-CBWZGZIKSA-N
MW317.26 g/mol
LogP1.19
Rot. Bonds1

About (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one

(6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one (PubChem CID 69004843) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
PubChem CID69004843
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name(6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
SMILESO=C1C(O)OC(O)C2CCC[C@@H](c3cc(F)c(F)c(F)c3)N12
InChIInChI=1S/C14H14F3NO4/c15-7-4-6(5-8(16)11(7)17)9-2-1-3-10-13(20)22-14(21)12(19)18(9)10/h4-5,9-10,13-14,20-21H,1-3H2/t9-,10?,13?,14?/m0/s1
InChIKeyBGNWMIKZDVRZKS-CBWZGZIKSA-N
XLogP1.19
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The IUPAC name of (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one (CID 69004843) is (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one is O=C1C(O)OC(O)C2CCC[C@@H](c3cc(F)c(F)c(F)c3)N12.
What is the InChIKey of (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The InChIKey is BGNWMIKZDVRZKS-CBWZGZIKSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-7-4-6(5-8(16)11(7)17)9-2-1-3-10-13(20)22-14(21)12(19)18(9)10/h4-5,9-10,13-14,20-21H,1-3H2/t9-,10?,13?,14?/m0/s1.
What are the key properties of (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
(6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one has a molecular weight of 317.26 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 69004843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).