(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)

C20H20F6N4O6S — CID 127023388

IUPAC(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(Cc3nccs3)C[C@H]2N1Cc1ccncc1
InChIInChI=1S/C16H18N4O2S.2C2HF3O2/c21-16-11-22-14-9-19(10-15-18-5-6-23-15)8-13(14)20(16)7-12-1-3-17-4-2-12;2*3-2(4,5)1(6)7/h1-6,13-14H,7-11H2;2*(H,6,7)/t13-,14-;;/m1../s1
InChIKeyOOKLISJDLIPAGH-KFWOVWKUSA-N
MW558.46 g/mol
LogP2.42
Rot. Bonds4

About (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)

(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023388) has the molecular formula C20H20F6N4O6S and a molecular weight of 558.46 g/mol. Its IUPAC name is (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023388
Molecular FormulaC20H20F6N4O6S
Molecular Weight558.46 g/mol
Exact Mass558.10
IUPAC Name(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(Cc3nccs3)C[C@H]2N1Cc1ccncc1
InChIInChI=1S/C16H18N4O2S.2C2HF3O2/c21-16-11-22-14-9-19(10-15-18-5-6-23-15)8-13(14)20(16)7-12-1-3-17-4-2-12;2*3-2(4,5)1(6)7/h1-6,13-14H,7-11H2;2*(H,6,7)/t13-,14-;;/m1../s1
InChIKeyOOKLISJDLIPAGH-KFWOVWKUSA-N
XLogP2.42
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) (CID 127023388) is (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(Cc3nccs3)C[C@H]2N1Cc1ccncc1.
What is the InChIKey of (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OOKLISJDLIPAGH-KFWOVWKUSA-N. The full InChI is InChI=1S/C16H18N4O2S.2C2HF3O2/c21-16-11-22-14-9-19(10-15-18-5-6-23-15)8-13(14)20(16)7-12-1-3-17-4-2-12;2*3-2(4,5)1(6)7/h1-6,13-14H,7-11H2;2*(H,6,7)/t13-,14-;;/m1../s1.
What are the key properties of (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).