(5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride

C14H21ClN2O — CID 171700435

IUPAC(5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride
SMILESCl.c1ccc(N2CCOC[C@H]3CNCC[C@@H]32)cc1
InChIInChI=1S/C14H20N2O.ClH/c1-2-4-13(5-3-1)16-8-9-17-11-12-10-15-7-6-14(12)16;/h1-5,12,14-15H,6-11H2;1H/t12-,14+;/m1./s1
InChIKeyLMCUEHRHDAZDDA-OJMBIDBESA-N
MW268.79 g/mol
LogP1.92
Rot. Bonds1

About (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride

(5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride (PubChem CID 171700435) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride.

Molecular Properties

Compound Name(5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride
PubChem CID171700435
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name(5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride
SMILESCl.c1ccc(N2CCOC[C@H]3CNCC[C@@H]32)cc1
InChIInChI=1S/C14H20N2O.ClH/c1-2-4-13(5-3-1)16-8-9-17-11-12-10-15-7-6-14(12)16;/h1-5,12,14-15H,6-11H2;1H/t12-,14+;/m1./s1
InChIKeyLMCUEHRHDAZDDA-OJMBIDBESA-N
XLogP1.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride?
The IUPAC name of (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride (CID 171700435) is (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride.
What is the SMILES notation for (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride?
The canonical SMILES for (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride is Cl.c1ccc(N2CCOC[C@H]3CNCC[C@@H]32)cc1.
What is the InChIKey of (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride?
The InChIKey is LMCUEHRHDAZDDA-OJMBIDBESA-N. The full InChI is InChI=1S/C14H20N2O.ClH/c1-2-4-13(5-3-1)16-8-9-17-11-12-10-15-7-6-14(12)16;/h1-5,12,14-15H,6-11H2;1H/t12-,14+;/m1./s1.
What are the key properties of (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride?
(5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride has a molecular weight of 268.79 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-1-phenyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-e][1,4]oxazepine;hydrochloride is sourced from PubChem (CID 171700435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).