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

C14H12F3NO4 — CID 69004845

IUPAC(6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazin-4-one
SMILESO=C1C(O)OC(O)C2=CCC[C@@H](c3cc(F)c(F)c(F)c3)N12
InChIInChI=1S/C14H12F3NO4/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/h3-5,9,13-14,20-21H,1-2H2/t9-,13?,14?/m0/s1
InChIKeyBGXKEEZIUZLAGR-SQNUNTJVSA-N
MW315.25 g/mol
LogP1.32
Rot. Bonds1

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

(6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazin-4-one (PubChem CID 69004845) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[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-tetrahydropyrido[2,1-c][1,4]oxazin-4-one
PubChem CID69004845
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name(6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazin-4-one
SMILESO=C1C(O)OC(O)C2=CCC[C@@H](c3cc(F)c(F)c(F)c3)N12
InChIInChI=1S/C14H12F3NO4/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/h3-5,9,13-14,20-21H,1-2H2/t9-,13?,14?/m0/s1
InChIKeyBGXKEEZIUZLAGR-SQNUNTJVSA-N
XLogP1.32
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.32
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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Related Compounds

(1R,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione
CID 67373524
(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione
CID 67375437
4-[(S)-1-(4-fluorophenyl)ethyl]-2-hydroxy-6,6-dimethylmorpholin-3-one
CID 68907519
2-Hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
CID 69003681
(2S)-2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
CID 69003683
4-[(1S)-1-(4-fluorophenyl)ethyl]-2-hydroxy-6-methylmorpholin-3-one
CID 69004097
2-Hydroxy-4-(3,4,5-trifluorobenzyl)morpholin-3-one
CID 69004710
(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
2-Hydroxy-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
CID 69004868
(6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
CID 69004939
(6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazin-4-one
CID 69004940
(6S)-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione
CID 69005349

Frequently Asked Questions

What is the IUPAC name of (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[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-tetrahydropyrido[2,1-c][1,4]oxazin-4-one (CID 69004845) is (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[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-tetrahydropyrido[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-tetrahydropyrido[2,1-c][1,4]oxazin-4-one is O=C1C(O)OC(O)C2=CCC[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-tetrahydropyrido[2,1-c][1,4]oxazin-4-one?
The InChIKey is BGXKEEZIUZLAGR-SQNUNTJVSA-N. The full InChI is InChI=1S/C14H12F3NO4/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/h3-5,9,13-14,20-21H,1-2H2/t9-,13?,14?/m0/s1.
What are the key properties of (6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazin-4-one?
(6S)-1,3-dihydroxy-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazin-4-one has a molecular weight of 315.25 g/mol, XLogP of 1.32, 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-tetrahydropyrido[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 69004845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).