(1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione

C14H13F2NO4 — CID 67372582

IUPAC(1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
SMILESC[C@@H]1OC(=O)C(=O)N2[C@@H]1COC[C@H]2c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO4/c1-7-11-5-20-6-12(17(11)13(18)14(19)21-7)8-2-3-9(15)10(16)4-8/h2-4,7,11-12H,5-6H2,1H3/t7-,11+,12-/m0/s1
InChIKeyYLMQIIGGWXPOKS-BPTDKIDVSA-N
MW297.26 g/mol
LogP1.18
Rot. Bonds1

About (1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione

(1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione (PubChem CID 67372582) has the molecular formula C14H13F2NO4 and a molecular weight of 297.26 g/mol. Its IUPAC name is (1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione.

Molecular Properties

Compound Name(1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
PubChem CID67372582
Molecular FormulaC14H13F2NO4
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name(1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
SMILESC[C@@H]1OC(=O)C(=O)N2[C@@H]1COC[C@H]2c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO4/c1-7-11-5-20-6-12(17(11)13(18)14(19)21-7)8-2-3-9(15)10(16)4-8/h2-4,7,11-12H,5-6H2,1H3/t7-,11+,12-/m0/s1
InChIKeyYLMQIIGGWXPOKS-BPTDKIDVSA-N
XLogP1.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.18
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,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
The IUPAC name of (1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione (CID 67372582) is (1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione.
What is the SMILES notation for (1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
The canonical SMILES for (1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione is C[C@@H]1OC(=O)C(=O)N2[C@@H]1COC[C@H]2c1ccc(F)c(F)c1.
What is the InChIKey of (1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
The InChIKey is YLMQIIGGWXPOKS-BPTDKIDVSA-N. The full InChI is InChI=1S/C14H13F2NO4/c1-7-11-5-20-6-12(17(11)13(18)14(19)21-7)8-2-3-9(15)10(16)4-8/h2-4,7,11-12H,5-6H2,1H3/t7-,11+,12-/m0/s1.
What are the key properties of (1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
(1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione has a molecular weight of 297.26 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyl-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione is sourced from PubChem (CID 67372582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).