(4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one

C21H23NO2 — CID 10064690

IUPAC(4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@@H](c2ccccc2)N2CCCC[C@@]12Cc1ccccc1
InChIInChI=1S/C21H23NO2/c23-20-21(15-17-9-3-1-4-10-17)13-7-8-14-22(21)19(16-24-20)18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2/t19-,21+/m0/s1
InChIKeyBAUAMYLUJPLHKB-PZJWPPBQSA-N
MW321.42 g/mol
LogP3.75
Rot. Bonds3

About (4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one

(4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one (PubChem CID 10064690) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one
PubChem CID10064690
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@@H](c2ccccc2)N2CCCC[C@@]12Cc1ccccc1
InChIInChI=1S/C21H23NO2/c23-20-21(15-17-9-3-1-4-10-17)13-7-8-14-22(21)19(16-24-20)18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2/t19-,21+/m0/s1
InChIKeyBAUAMYLUJPLHKB-PZJWPPBQSA-N
XLogP3.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one (CID 10064690) is (4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one is O=C1OC[C@@H](c2ccccc2)N2CCCC[C@@]12Cc1ccccc1.
What is the InChIKey of (4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one?
The InChIKey is BAUAMYLUJPLHKB-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H23NO2/c23-20-21(15-17-9-3-1-4-10-17)13-7-8-14-22(21)19(16-24-20)18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2/t19-,21+/m0/s1.
What are the key properties of (4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one?
(4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 10064690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).