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

C20H24F3N3O6 — CID 127021437

IUPAC(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1C[C@@H]2[C@@H](C1)OCC(=O)N2Cc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O4.C2HF3O2/c22-17-12-25-16-11-20(18(23)14-3-7-24-8-4-14)10-15(16)21(17)9-13-1-5-19-6-2-13;3-2(4,5)1(6)7/h1-2,5-6,14-16H,3-4,7-12H2;(H,6,7)/t15-,16-;/m1./s1
InChIKeyKJPDZAQRFOFOLM-QNBGGDODSA-N
MW459.42 g/mol
LogP1.08
Rot. Bonds3

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

(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 127021437) has the molecular formula C20H24F3N3O6 and a molecular weight of 459.42 g/mol. Its IUPAC name is (4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID127021437
Molecular FormulaC20H24F3N3O6
Molecular Weight459.42 g/mol
Exact Mass459.16
IUPAC Name(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1C[C@@H]2[C@@H](C1)OCC(=O)N2Cc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O4.C2HF3O2/c22-17-12-25-16-11-20(18(23)14-3-7-24-8-4-14)10-15(16)21(17)9-13-1-5-19-6-2-13;3-2(4,5)1(6)7/h1-2,5-6,14-16H,3-4,7-12H2;(H,6,7)/t15-,16-;/m1./s1
InChIKeyKJPDZAQRFOFOLM-QNBGGDODSA-N
XLogP1.08
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
(4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97413240
6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 78150779
(4aR,7aR)-4-benzyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 155985802
(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxolan-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021296
(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138847
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689
(4aS,7aS)-4-[(4-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138722
(4aR,7aS)-6-(pyridin-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tetrakis(2,2,2-trifluoroacetic acid)
CID 127023960
(4aR,7aS)-4-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171692536
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119822

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (CID 127021437) is (4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is O=C(C1CCOCC1)N1C[C@@H]2[C@@H](C1)OCC(=O)N2Cc1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is KJPDZAQRFOFOLM-QNBGGDODSA-N. The full InChI is InChI=1S/C18H23N3O4.C2HF3O2/c22-17-12-25-16-11-20(18(23)14-3-7-24-8-4-14)10-15(16)21(17)9-13-1-5-19-6-2-13;3-2(4,5)1(6)7/h1-2,5-6,14-16H,3-4,7-12H2;(H,6,7)/t15-,16-;/m1./s1.
What are the key properties of (4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.42 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).