(7R)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaene

• ChemBase ID: 121862
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: N12[C@H](c3c(Cc4c1nccc4)cccc3)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@@H](C1)c1ccccc1Cc1c2nccc1
• InChI: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m0/s1
• InChIKey: RONZAEMNMFQXRA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R)-5-methyl-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaene
• IUPAC Traditional name: (7R)-5-methyl-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaene
• Synonyms: (R)-2-methyl-1,2,3,4,10,14b-hexahydrobenzo[c]pyrazino[1,2-a]pyrido[3,2-f]azepine; (7R)-5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaene

Database IDs

• MDL Number: MFCD11501593
• PubChem SID: 162216215
• PubChem CID: 3085219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8185004
• LogD (pH = 7.4): 3.133914
• Log P: 3.2079828
• Molar Refractivity: 82.6553 cm^3
• Polarizability: 31.225294 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 3.318

Product Information

• Purity: 95%