(4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine

C14H19NO — CID 10727514

IUPAC(4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1
InChIInChI=1S/C14H19NO/c1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13+,14?/m1/s1
InChIKeyYGWVKHFWNJMREB-AMIUJLCOSA-N
MW217.31 g/mol
LogP2.86
Rot. Bonds1

About (4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine

(4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10727514) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
PubChem CID10727514
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1
InChIInChI=1S/C14H19NO/c1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13+,14?/m1/s1
InChIKeyYGWVKHFWNJMREB-AMIUJLCOSA-N
XLogP2.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (CID 10727514) is (4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is c1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1.
What is the InChIKey of (4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is YGWVKHFWNJMREB-AMIUJLCOSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13+,14?/m1/s1.
What are the key properties of (4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
(4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 217.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10727514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).