[(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone

C15H19NO2 — CID 125473675

IUPAC[(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CO[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H19NO2/c17-15(12-6-2-1-3-7-12)16-10-13-8-4-5-9-14(13)18-11-16/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14-/m1/s1
InChIKeyUYEFDQJXIWLENZ-ZIAGYGMSSA-N
MW245.32 g/mol
LogP2.68
Rot. Bonds1

About [(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone

[(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone (PubChem CID 125473675) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is [(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone
PubChem CID125473675
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name[(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CO[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H19NO2/c17-15(12-6-2-1-3-7-12)16-10-13-8-4-5-9-14(13)18-11-16/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14-/m1/s1
InChIKeyUYEFDQJXIWLENZ-ZIAGYGMSSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone?
The IUPAC name of [(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone (CID 125473675) is [(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone.
What is the SMILES notation for [(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone?
The canonical SMILES for [(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone is O=C(c1ccccc1)N1CO[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone?
The InChIKey is UYEFDQJXIWLENZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H19NO2/c17-15(12-6-2-1-3-7-12)16-10-13-8-4-5-9-14(13)18-11-16/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14-/m1/s1.
What are the key properties of [(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone?
[(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone has a molecular weight of 245.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl]-phenylmethanone is sourced from PubChem (CID 125473675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).