(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C17H19N3O2S — CID 97377360

IUPAC(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(Cc3cccs3)C[C@H]2N1Cc1ccncc1
InChIInChI=1S/C17H19N3O2S/c21-17-12-22-16-11-19(9-14-2-1-7-23-14)10-15(16)20(17)8-13-3-5-18-6-4-13/h1-7,15-16H,8-12H2/t15-,16-/m1/s1
InChIKeyFQWXMMJIPNCRQM-HZPDHXFCSA-N
MW329.42 g/mol
LogP1.75
Rot. Bonds4

About (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97377360) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97377360
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(Cc3cccs3)C[C@H]2N1Cc1ccncc1
InChIInChI=1S/C17H19N3O2S/c21-17-12-22-16-11-19(9-14-2-1-7-23-14)10-15(16)20(17)8-13-3-5-18-6-4-13/h1-7,15-16H,8-12H2/t15-,16-/m1/s1
InChIKeyFQWXMMJIPNCRQM-HZPDHXFCSA-N
XLogP1.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97377360) is (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@@H]2CN(Cc3cccs3)C[C@H]2N1Cc1ccncc1.
What is the InChIKey of (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is FQWXMMJIPNCRQM-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-17-12-22-16-11-19(9-14-2-1-7-23-14)10-15(16)20(17)8-13-3-5-18-6-4-13/h1-7,15-16H,8-12H2/t15-,16-/m1/s1.
What are the key properties of (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 329.42 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97377360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).