(6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione

C15H14F3NO4 — CID 67373385

IUPAC(6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
SMILESCC1(C)OC(=O)C(=O)N2[C@H](c3cc(F)c(F)c(F)c3)COC[C@@H]21
InChIInChI=1S/C15H14F3NO4/c1-15(2)11-6-22-5-10(19(11)13(20)14(21)23-15)7-3-8(16)12(18)9(17)4-7/h3-4,10-11H,5-6H2,1-2H3/t10-,11+/m0/s1
InChIKeyRYKQRBSTPSRDCE-WDEREUQCSA-N
MW329.27 g/mol
LogP1.71
Rot. Bonds1

About (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione

(6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione (PubChem CID 67373385) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione.

Molecular Properties

Compound Name(6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
PubChem CID67373385
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Name(6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
SMILESCC1(C)OC(=O)C(=O)N2[C@H](c3cc(F)c(F)c(F)c3)COC[C@@H]21
InChIInChI=1S/C15H14F3NO4/c1-15(2)11-6-22-5-10(19(11)13(20)14(21)23-15)7-3-8(16)12(18)9(17)4-7/h3-4,10-11H,5-6H2,1-2H3/t10-,11+/m0/s1
InChIKeyRYKQRBSTPSRDCE-WDEREUQCSA-N
XLogP1.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
The IUPAC name of (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione (CID 67373385) is (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione.
What is the SMILES notation for (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
The canonical SMILES for (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione is CC1(C)OC(=O)C(=O)N2[C@H](c3cc(F)c(F)c(F)c3)COC[C@@H]21.
What is the InChIKey of (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
The InChIKey is RYKQRBSTPSRDCE-WDEREUQCSA-N. The full InChI is InChI=1S/C15H14F3NO4/c1-15(2)11-6-22-5-10(19(11)13(20)14(21)23-15)7-3-8(16)12(18)9(17)4-7/h3-4,10-11H,5-6H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
(6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione has a molecular weight of 329.27 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9aR)-1,1-dimethyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione is sourced from PubChem (CID 67373385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).