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

C17H23N3O3 — CID 97413240

IUPAC(4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(C3CCOCC3)C[C@H]2N1Cc1ccncc1
InChIInChI=1S/C17H23N3O3/c21-17-12-23-16-11-19(14-3-7-22-8-4-14)10-15(16)20(17)9-13-1-5-18-6-2-13/h1-2,5-6,14-16H,3-4,7-12H2/t15-,16-/m1/s1
InChIKeyBKSYIHNEUGRYRN-HZPDHXFCSA-N
MW317.39 g/mol
LogP0.67
Rot. Bonds3

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

(4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97413240) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97413240
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(C3CCOCC3)C[C@H]2N1Cc1ccncc1
InChIInChI=1S/C17H23N3O3/c21-17-12-23-16-11-19(14-3-7-22-8-4-14)10-15(16)20(17)9-13-1-5-18-6-2-13/h1-2,5-6,14-16H,3-4,7-12H2/t15-,16-/m1/s1
InChIKeyBKSYIHNEUGRYRN-HZPDHXFCSA-N
XLogP0.67
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-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)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (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) is (4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@@H]2CN(C3CCOCC3)C[C@H]2N1Cc1ccncc1.
What is the InChIKey of (4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is BKSYIHNEUGRYRN-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-17-12-23-16-11-19(14-3-7-22-8-4-14)10-15(16)20(17)9-13-1-5-18-6-2-13/h1-2,5-6,14-16H,3-4,7-12H2/t15-,16-/m1/s1.
What are the key properties of (4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 317.39 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97413240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).