(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C21H27F6N5O6 — CID 127023583

IUPAC(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCO[C@H]2CN(Cc3nccn3C)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2.2C2HF3O2/c1-12-14(13(2)24-19-12)8-22-6-7-23-16-10-21(9-15(16)22)11-17-18-4-5-20(17)3;2*3-2(4,5)1(6)7/h4-5,15-16H,6-11H2,1-3H3;2*(H,6,7)/t15-,16+;;/m1../s1
InChIKeyZVFKJGHYAUGDRC-AFMFUHLNSA-N
MW559.46 g/mol
LogP2.38
Rot. Bonds4

About (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023583) has the molecular formula C21H27F6N5O6 and a molecular weight of 559.46 g/mol. Its IUPAC name is (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023583
Molecular FormulaC21H27F6N5O6
Molecular Weight559.46 g/mol
Exact Mass559.19
IUPAC Name(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCO[C@H]2CN(Cc3nccn3C)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2.2C2HF3O2/c1-12-14(13(2)24-19-12)8-22-6-7-23-16-10-21(9-15(16)22)11-17-18-4-5-20(17)3;2*3-2(4,5)1(6)7/h4-5,15-16H,6-11H2,1-3H3;2*(H,6,7)/t15-,16+;;/m1../s1
InChIKeyZVFKJGHYAUGDRC-AFMFUHLNSA-N
XLogP2.38
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) 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,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127023583) is (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCO[C@H]2CN(Cc3nccn3C)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZVFKJGHYAUGDRC-AFMFUHLNSA-N. The full InChI is InChI=1S/C17H25N5O2.2C2HF3O2/c1-12-14(13(2)24-19-12)8-22-6-7-23-16-10-21(9-15(16)22)11-17-18-4-5-20(17)3;2*3-2(4,5)1(6)7/h4-5,15-16H,6-11H2,1-3H3;2*(H,6,7)/t15-,16+;;/m1../s1.
What are the key properties of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).