(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride

C13H18ClNO2 — CID 67075620

IUPAC(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride
SMILESCOc1cccc2c1C[C@H]1OCCNC1C2.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-15-12-4-2-3-9-7-11-13(8-10(9)12)16-6-5-14-11;/h2-4,11,13-14H,5-8H2,1H3;1H/t11?,13-;/m1./s1
InChIKeyZQTHANLZOFEYES-ASSPZCQQSA-N
MW255.74 g/mol
LogP1.57
Rot. Bonds1

About (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride

(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride (PubChem CID 67075620) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride.

Molecular Properties

Compound Name(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride
PubChem CID67075620
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride
SMILESCOc1cccc2c1C[C@H]1OCCNC1C2.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-15-12-4-2-3-9-7-11-13(8-10(9)12)16-6-5-14-11;/h2-4,11,13-14H,5-8H2,1H3;1H/t11?,13-;/m1./s1
InChIKeyZQTHANLZOFEYES-ASSPZCQQSA-N
XLogP1.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride?
The IUPAC name of (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride (CID 67075620) is (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride.
What is the SMILES notation for (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride?
The canonical SMILES for (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride is COc1cccc2c1C[C@H]1OCCNC1C2.Cl.
What is the InChIKey of (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride?
The InChIKey is ZQTHANLZOFEYES-ASSPZCQQSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-15-12-4-2-3-9-7-11-13(8-10(9)12)16-6-5-14-11;/h2-4,11,13-14H,5-8H2,1H3;1H/t11?,13-;/m1./s1.
What are the key properties of (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride?
(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride has a molecular weight of 255.74 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride is sourced from PubChem (CID 67075620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).