(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

C15H14F3NO3 — CID 67375436

IUPAC(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
SMILESC[C@@H]1OC(=O)C(=O)N2[C@@H]1CCC[C@H]2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H14F3NO3/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/h5-7,11-12H,2-4H2,1H3/t7-,11+,12-/m0/s1
InChIKeyQOGPSTYIKBVTNU-BPTDKIDVSA-N
MW313.28 g/mol
LogP2.47
Rot. Bonds1

About (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

(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 (PubChem CID 67375436) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67375436
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name(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
SMILESC[C@@H]1OC(=O)C(=O)N2[C@@H]1CCC[C@H]2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H14F3NO3/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/h5-7,11-12H,2-4H2,1H3/t7-,11+,12-/m0/s1
InChIKeyQOGPSTYIKBVTNU-BPTDKIDVSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OC(=O)C(=O)N2[C@@H]1CCC[C@H]2c1cc(F)c(F)c(F)c1.
What is the InChIKey of (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?
The InChIKey is QOGPSTYIKBVTNU-BPTDKIDVSA-N. The full InChI is InChI=1S/C15H14F3NO3/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/h5-7,11-12H,2-4H2,1H3/t7-,11+,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 313.28 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67375436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).