(1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione

C14H11F2NO4 — CID 68717806

IUPAC(1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
SMILESC[C@@H]1OC(=O)C(=O)N2C1=COC[C@H]2c1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2NO4/c1-7-11-5-20-6-12(17(11)13(18)14(19)21-7)8-2-3-9(15)10(16)4-8/h2-5,7,12H,6H2,1H3/t7-,12-/m0/s1
InChIKeyOVWSEZWUENHXQT-MADCSZMMSA-N
MW295.24 g/mol
LogP1.65
Rot. Bonds1

About (1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione

(1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione (PubChem CID 68717806) has the molecular formula C14H11F2NO4 and a molecular weight of 295.24 g/mol. Its IUPAC name is (1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione.

Molecular Properties

Compound Name(1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
PubChem CID68717806
Molecular FormulaC14H11F2NO4
Molecular Weight295.24 g/mol
Exact Mass295.07
IUPAC Name(1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
SMILESC[C@@H]1OC(=O)C(=O)N2C1=COC[C@H]2c1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2NO4/c1-7-11-5-20-6-12(17(11)13(18)14(19)21-7)8-2-3-9(15)10(16)4-8/h2-5,7,12H,6H2,1H3/t7-,12-/m0/s1
InChIKeyOVWSEZWUENHXQT-MADCSZMMSA-N
XLogP1.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
The IUPAC name of (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) is (1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione.
What is the SMILES notation for (1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
The canonical SMILES for (1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione is C[C@@H]1OC(=O)C(=O)N2C1=COC[C@H]2c1ccc(F)c(F)c1.
What is the InChIKey of (1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
The InChIKey is OVWSEZWUENHXQT-MADCSZMMSA-N. The full InChI is InChI=1S/C14H11F2NO4/c1-7-11-5-20-6-12(17(11)13(18)14(19)21-7)8-2-3-9(15)10(16)4-8/h2-5,7,12H,6H2,1H3/t7-,12-/m0/s1.
What are the key properties of (1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
(1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione has a molecular weight of 295.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(3,4-difluorophenyl)-1-methyl-6,7-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione is sourced from PubChem (CID 68717806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).