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

C21H27F6N5O6 — CID 127023397

IUPAC(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-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(Cc3cncn3C)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2.2C2HF3O2/c1-12-15(13(2)24-19-12)8-22-4-5-23-17-10-21(9-16(17)22)7-14-6-18-11-20(14)3;2*3-2(4,5)1(6)7/h6,11,16-17H,4-5,7-10H2,1-3H3;2*(H,6,7)/t16-,17+;;/m1../s1
InChIKeyGITZYTYYXNOOEQ-LWPKXAGOSA-N
MW559.46 g/mol
LogP2.38
Rot. Bonds4

About (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-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-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023397) 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-[(3-methylimidazol-4-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-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023397
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-[(3-methylimidazol-4-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(Cc3cncn3C)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2.2C2HF3O2/c1-12-15(13(2)24-19-12)8-22-4-5-23-17-10-21(9-16(17)22)7-14-6-18-11-20(14)3;2*3-2(4,5)1(6)7/h6,11,16-17H,4-5,7-10H2,1-3H3;2*(H,6,7)/t16-,17+;;/m1../s1
InChIKeyGITZYTYYXNOOEQ-LWPKXAGOSA-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-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-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-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127023397) is (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-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-[(3-methylimidazol-4-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-[(3-methylimidazol-4-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(Cc3cncn3C)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-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GITZYTYYXNOOEQ-LWPKXAGOSA-N. The full InChI is InChI=1S/C17H25N5O2.2C2HF3O2/c1-12-15(13(2)24-19-12)8-22-4-5-23-17-10-21(9-16(17)22)7-14-6-18-11-20(14)3;2*3-2(4,5)1(6)7/h6,11,16-17H,4-5,7-10H2,1-3H3;2*(H,6,7)/t16-,17+;;/m1../s1.
What are the key properties of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-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-[(3-methylimidazol-4-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-[(3-methylimidazol-4-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 127023397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).