(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine

• ChemBase ID: 4660
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: C1Oc2c(C(=N[C@@H]1COc1ccc3CCNCc3c1)N)scc2
• Canonical SMILES: NC1=N[C@H](COc2ccc3c(c2)CNCC3)COc2c1scc2
• InChI: InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
• InChIKey: UDFXWCLBONUMNA-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
• IUPAC Traditional name: (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
• Synonyms: (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Database IDs

• PubChem SID: 160968092; 99443478
• PubChem CID: 24894155

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.213785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6394024
• LogD (pH = 7.4): 0.22237809
• Log P: 2.0031295
• Molar Refractivity: 90.3764 cm^3
• Polarizability: 34.666824 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.77
• LOG S: -4.25
• Solubility (Water): 1.86e-02 g/l

DETAILS

DrugBank - DB07007

Drug information: experimental