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

C17H22N2O3 — CID 56774976

IUPAC(4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C3CCOCC3)C[C@H]2N1c1ccccc1
InChIInChI=1S/C17H22N2O3/c20-17-12-22-16-11-18(13-6-8-21-9-7-13)10-15(16)19(17)14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2/t15-,16+/m1/s1
InChIKeyGHGCHIIKLGYTSF-CVEARBPZSA-N
MW302.37 g/mol
LogP1.28
Rot. Bonds2

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

(4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774976) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774976
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C3CCOCC3)C[C@H]2N1c1ccccc1
InChIInChI=1S/C17H22N2O3/c20-17-12-22-16-11-18(13-6-8-21-9-7-13)10-15(16)19(17)14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2/t15-,16+/m1/s1
InChIKeyGHGCHIIKLGYTSF-CVEARBPZSA-N
XLogP1.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774976) is (4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(C3CCOCC3)C[C@H]2N1c1ccccc1.
What is the InChIKey of (4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is GHGCHIIKLGYTSF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-17-12-22-16-11-18(13-6-8-21-9-7-13)10-15(16)19(17)14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 302.37 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(oxan-4-yl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).