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

C14H19ClN2O — CID 3039200

IUPAC(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine;hydrochloride
SMILESCl.[H]/N=C1\OC[C@@H](c2ccccc2)[C@H]2CCCCN12
InChIInChI=1S/C14H18N2O.ClH/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;1H/b15-14-;/t12-,13+;/m0./s1
InChIKeyYJXUIJRCPKBHMX-IPQQNQPLSA-N
MW266.77 g/mol
LogP3.01
Rot. Bonds1

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

(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine;hydrochloride (PubChem CID 3039200) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 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;hydrochloride.

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;hydrochloride
PubChem CID3039200
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine;hydrochloride
SMILESCl.[H]/N=C1\OC[C@@H](c2ccccc2)[C@H]2CCCCN12
InChIInChI=1S/C14H18N2O.ClH/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;1H/b15-14-;/t12-,13+;/m0./s1
InChIKeyYJXUIJRCPKBHMX-IPQQNQPLSA-N
XLogP3.01
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.01
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;hydrochloride?
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;hydrochloride (CID 3039200) is (4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is YJXUIJRCPKBHMX-IPQQNQPLSA-N. The full InChI is InChI=1S/C14H18N2O.ClH/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;1H/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;hydrochloride?
(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine;hydrochloride has a molecular weight of 266.77 g/mol, XLogP of 3.01, 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;hydrochloride is sourced from PubChem (CID 3039200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).