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

C14H12F3NO4 — CID 68718058

IUPAC(1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-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]2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H12F3NO4/c1-6-10-4-21-5-11(18(10)13(19)14(20)22-6)7-2-8(15)12(17)9(16)3-7/h2-3,6,10-11H,4-5H2,1H3/t6-,10+,11-/m0/s1
InChIKeyXHMUHBLOGKVPNW-FZYJTZEISA-N
MW315.25 g/mol
LogP1.32
Rot. Bonds1

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

(1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione (PubChem CID 68718058) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is (1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-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)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
PubChem CID68718058
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name(1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-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]2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H12F3NO4/c1-6-10-4-21-5-11(18(10)13(19)14(20)22-6)7-2-8(15)12(17)9(16)3-7/h2-3,6,10-11H,4-5H2,1H3/t6-,10+,11-/m0/s1
InChIKeyXHMUHBLOGKVPNW-FZYJTZEISA-N
XLogP1.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.32
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-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)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione (CID 68718058) is (1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-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)-1-methyl-6-(3,4,5-trifluorophenyl)-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)-1-methyl-6-(3,4,5-trifluorophenyl)-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]2c1cc(F)c(F)c(F)c1.
What is the InChIKey of (1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
The InChIKey is XHMUHBLOGKVPNW-FZYJTZEISA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-6-10-4-21-5-11(18(10)13(19)14(20)22-6)7-2-8(15)12(17)9(16)3-7/h2-3,6,10-11H,4-5H2,1H3/t6-,10+,11-/m0/s1.
What are the key properties of (1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione?
(1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione has a molecular weight of 315.25 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione is sourced from PubChem (CID 68718058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).