(5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one

C22H19N3O3 — CID 69484854

IUPAC(5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
SMILESO=C1OC[C@@H](c2ccccc2)N2C(c3ccncc3)OC(c3ccncc3)[C@H]12
InChIInChI=1S/C22H19N3O3/c26-22-19-20(16-6-10-23-11-7-16)28-21(17-8-12-24-13-9-17)25(19)18(14-27-22)15-4-2-1-3-5-15/h1-13,18-21H,14H2/t18-,19+,20?,21?/m0/s1
InChIKeyHCEFSXUXEALJAE-KREBGBLKSA-N
MW373.41 g/mol
LogP3.22
Rot. Bonds3

About (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one

(5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one (PubChem CID 69484854) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one.

Molecular Properties

Compound Name(5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
PubChem CID69484854
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
SMILESO=C1OC[C@@H](c2ccccc2)N2C(c3ccncc3)OC(c3ccncc3)[C@H]12
InChIInChI=1S/C22H19N3O3/c26-22-19-20(16-6-10-23-11-7-16)28-21(17-8-12-24-13-9-17)25(19)18(14-27-22)15-4-2-1-3-5-15/h1-13,18-21H,14H2/t18-,19+,20?,21?/m0/s1
InChIKeyHCEFSXUXEALJAE-KREBGBLKSA-N
XLogP3.22
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
The IUPAC name of (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one (CID 69484854) is (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one.
What is the SMILES notation for (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
The canonical SMILES for (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one is O=C1OC[C@@H](c2ccccc2)N2C(c3ccncc3)OC(c3ccncc3)[C@H]12.
What is the InChIKey of (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
The InChIKey is HCEFSXUXEALJAE-KREBGBLKSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-22-19-20(16-6-10-23-11-7-16)28-21(17-8-12-24-13-9-17)25(19)18(14-27-22)15-4-2-1-3-5-15/h1-13,18-21H,14H2/t18-,19+,20?,21?/m0/s1.
What are the key properties of (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
(5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one has a molecular weight of 373.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one is sourced from PubChem (CID 69484854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).