(4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine

C14H19NO — CID 11820661

IUPAC(4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine
SMILESc1ccc(N2COC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C14H19NO/c1-2-7-13(8-3-1)15-11-16-10-12-6-4-5-9-14(12)15/h1-3,7-8,12,14H,4-6,9-11H2/t12-,14-/m1/s1
InChIKeyPVQLTLUKAAVNCD-TZMCWYRMSA-N
MW217.31 g/mol
LogP3.04
Rot. Bonds1

About (4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine

(4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine (PubChem CID 11820661) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine
PubChem CID11820661
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine
SMILESc1ccc(N2COC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C14H19NO/c1-2-7-13(8-3-1)15-11-16-10-12-6-4-5-9-14(12)15/h1-3,7-8,12,14H,4-6,9-11H2/t12-,14-/m1/s1
InChIKeyPVQLTLUKAAVNCD-TZMCWYRMSA-N
XLogP3.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine?
The IUPAC name of (4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine (CID 11820661) is (4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine.
What is the SMILES notation for (4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine?
The canonical SMILES for (4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine is c1ccc(N2COC[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine?
The InChIKey is PVQLTLUKAAVNCD-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-7-13(8-3-1)15-11-16-10-12-6-4-5-9-14(12)15/h1-3,7-8,12,14H,4-6,9-11H2/t12-,14-/m1/s1.
What are the key properties of (4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine?
(4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine has a molecular weight of 217.31 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-phenyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine is sourced from PubChem (CID 11820661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).