(4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one

C13H11NO4 — CID 68577952

IUPAC(4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one
SMILESO=C1OC[C@H]2OC=CN(C(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C13H11NO4/c15-12(9-4-2-1-3-5-9)14-6-7-17-10-8-18-13(16)11(10)14/h1-7,10-11H,8H2/t10-,11-/m1/s1
InChIKeyJAWPHOHXLXQSAB-GHMZBOCLSA-N
MW245.23 g/mol
LogP0.92
Rot. Bonds1

About (4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one

(4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one (PubChem CID 68577952) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one
PubChem CID68577952
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one
SMILESO=C1OC[C@H]2OC=CN(C(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C13H11NO4/c15-12(9-4-2-1-3-5-9)14-6-7-17-10-8-18-13(16)11(10)14/h1-7,10-11H,8H2/t10-,11-/m1/s1
InChIKeyJAWPHOHXLXQSAB-GHMZBOCLSA-N
XLogP0.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one?
The IUPAC name of (4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one (CID 68577952) is (4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one.
What is the SMILES notation for (4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one?
The canonical SMILES for (4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one is O=C1OC[C@H]2OC=CN(C(=O)c3ccccc3)[C@@H]12.
What is the InChIKey of (4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one?
The InChIKey is JAWPHOHXLXQSAB-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H11NO4/c15-12(9-4-2-1-3-5-9)14-6-7-17-10-8-18-13(16)11(10)14/h1-7,10-11H,8H2/t10-,11-/m1/s1.
What are the key properties of (4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one?
(4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one has a molecular weight of 245.23 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-benzoyl-7,7a-dihydro-4aH-furo[3,4-b][1,4]oxazin-5-one is sourced from PubChem (CID 68577952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).