(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione

C15H12F3NO3 — CID 67375437

IUPAC(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione
SMILESC[C@@H]1OC(=O)C(=O)N2C1=CCC[C@H]2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H12F3NO3/c1-7-11-3-2-4-12(19(11)14(20)15(21)22-7)8-5-9(16)13(18)10(17)6-8/h3,5-7,12H,2,4H2,1H3/t7-,12-/m0/s1
InChIKeyUOZMEKQUDSEFHA-MADCSZMMSA-N
MW311.26 g/mol
LogP2.60
Rot. Bonds1

About (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione

(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione (PubChem CID 67375437) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione.

Molecular Properties

Compound Name(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione
PubChem CID67375437
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione
SMILESC[C@@H]1OC(=O)C(=O)N2C1=CCC[C@H]2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H12F3NO3/c1-7-11-3-2-4-12(19(11)14(20)15(21)22-7)8-5-9(16)13(18)10(17)6-8/h3,5-7,12H,2,4H2,1H3/t7-,12-/m0/s1
InChIKeyUOZMEKQUDSEFHA-MADCSZMMSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3,4,5-Trifluorophenyl)propyl]morpholin-3-one
CID 58110639
(6R)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7-dihydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
CID 67373387
(1R,6S,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-3,4-dione
CID 67373522
(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
(6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazin-3,4-dione
CID 67374254
(6R)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
CID 67374256
(1S,6S,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-3,4-dione
CID 67375436
(1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
CID 68717806
(1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)tetrahydro[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
CID 68718058
(1S,6R)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
CID 68718061
4-[(S)-1-(4-fluorophenyl)ethyl]-6,6-dimethylmorpholine-2,3-dione
CID 68909615
4-[(2,3,4-Trifluorophenyl)methyl]morpholine-2,3-dione
CID 69004754

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione?
The IUPAC name of (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) is (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione.
What is the SMILES notation for (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione?
The canonical SMILES for (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione is C[C@@H]1OC(=O)C(=O)N2C1=CCC[C@H]2c1cc(F)c(F)c(F)c1.
What is the InChIKey of (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione?
The InChIKey is UOZMEKQUDSEFHA-MADCSZMMSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-7-11-3-2-4-12(19(11)14(20)15(21)22-7)8-5-9(16)13(18)10(17)6-8/h3,5-7,12H,2,4H2,1H3/t7-,12-/m0/s1.
What are the key properties of (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione?
(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione has a molecular weight of 311.26 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8-tetrahydropyrido[2,1-c][1,4]oxazine-3,4-dione is sourced from PubChem (CID 67375437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).