(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine

C14H18N2O — CID 3039201

IUPAC(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine
SMILES[H]/N=C1\OC[C@@H](c2ccccc2)[C@H]2CCCCN12
InChIInChI=1S/C14H18N2O/c15-14-16-9-5-4-8-13(16)12(10-17-14)11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2/b15-14-/t12-,13+/m0/s1
InChIKeyKOVLYXVOOXQFFR-JAZJYCRLSA-N
MW230.31 g/mol
LogP2.59
Rot. Bonds1

About (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine

(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine (PubChem CID 3039201) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine.

Molecular Properties

Compound Name(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine
PubChem CID3039201
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine
SMILES[H]/N=C1\OC[C@@H](c2ccccc2)[C@H]2CCCCN12
InChIInChI=1S/C14H18N2O/c15-14-16-9-5-4-8-13(16)12(10-17-14)11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2/b15-14-/t12-,13+/m0/s1
InChIKeyKOVLYXVOOXQFFR-JAZJYCRLSA-N
XLogP2.59
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine?
The IUPAC name of (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine (CID 3039201) is (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine.
What is the SMILES notation for (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine?
The canonical SMILES for (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine is [H]/N=C1\OC[C@@H](c2ccccc2)[C@H]2CCCCN12.
What is the InChIKey of (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine?
The InChIKey is KOVLYXVOOXQFFR-JAZJYCRLSA-N. The full InChI is InChI=1S/C14H18N2O/c15-14-16-9-5-4-8-13(16)12(10-17-14)11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2/b15-14-/t12-,13+/m0/s1.
What are the key properties of (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine?
(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine has a molecular weight of 230.31 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine is sourced from PubChem (CID 3039201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).