(4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one

C15H17F3N2O4S — CID 155901448

IUPAC(4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one
SMILESCN1C(=O)OC[C@@H]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C15H17F3N2O4S/c1-19-13-8-20(7-6-10(13)9-24-14(19)21)25(22,23)12-4-2-11(3-5-12)15(16,17)18/h2-5,10,13H,6-9H2,1H3/t10-,13+/m0/s1
InChIKeyVJVYMAUZTBMEMY-GXFFZTMASA-N
MW378.37 g/mol
LogP2.17
Rot. Bonds2

About (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one

(4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 155901448) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one
PubChem CID155901448
Molecular FormulaC15H17F3N2O4S
Molecular Weight378.37 g/mol
Exact Mass378.09
IUPAC Name(4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one
SMILESCN1C(=O)OC[C@@H]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C15H17F3N2O4S/c1-19-13-8-20(7-6-10(13)9-24-14(19)21)25(22,23)12-4-2-11(3-5-12)15(16,17)18/h2-5,10,13H,6-9H2,1H3/t10-,13+/m0/s1
InChIKeyVJVYMAUZTBMEMY-GXFFZTMASA-N
XLogP2.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one?
The IUPAC name of (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one (CID 155901448) is (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one.
What is the SMILES notation for (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one is CN1C(=O)OC[C@@H]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21.
What is the InChIKey of (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is VJVYMAUZTBMEMY-GXFFZTMASA-N. The full InChI is InChI=1S/C15H17F3N2O4S/c1-19-13-8-20(7-6-10(13)9-24-14(19)21)25(22,23)12-4-2-11(3-5-12)15(16,17)18/h2-5,10,13H,6-9H2,1H3/t10-,13+/m0/s1.
What are the key properties of (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one?
(4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one has a molecular weight of 378.37 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 155901448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).