N-(2-hydroxyethyl)-N-methyl-7,9-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-10-carboxamide

• ChemBase ID: 167616
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1ccc2c(c1)C(Nc1c(C2)cccn1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)C1Nc2ncccc2Cc2c1cccc2)C
• InChI: InChI=1S/C17H19N3O2/c1-20(9-10-21)17(22)15-14-7-3-2-5-12(14)11-13-6-4-8-18-16(13)19-15/h2-8,15,21H,9-11H2,1H3,(H,18,19)
• InChIKey: UVYLJXBAHSKFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-methyl-7,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaene-10-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-methyl-7,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaene-10-carboxamide
• Synonyms: 10,11-Dihydro-N-(2-hydroxyethyl)-N-methyl-5H-pyrido[2,3-c][2]benzazepine-10-carboxamide

Database IDs

• CAS Number: 1071504-81-8
• PubChem SID: 162261749
• PubChem CID: 46783625

CALCULATED PROPERTIES

• Acid pKa: 14.910274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22158588
• LogD (pH = 7.4): 1.2190247
• Log P: 1.3060775
• Molar Refractivity: 86.438 cm^3
• Polarizability: 32.22727 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D449105

Intermediate in the preparation of Mirtazapine Impurity C