14,14-dimethyl-10-phenyl-2,7,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase ID: 58002
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: C12=C(Nc3c(NC1c1ccccc1)nccc3)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(Nc1c(N2)cccn1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-20(2)11-15-17(16(24)12-20)18(13-7-4-3-5-8-13)23-19-14(22-15)9-6-10-21-19/h3-10,18,22H,11-12H2,1-2H3,(H,21,23)
• InChIKey: QBOPFPRELHEPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,14-dimethyl-10-phenyl-2,7,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14,14-dimethyl-10-phenyl-2,7,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
• Synonyms: 7,7-Dimethyl-10-phenyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one

Database IDs

• MDL Number: MFCD08547725
• PubChem SID: 162062765
• PubChem CID: 16460058

CALCULATED PROPERTIES

• Acid pKa: 11.57344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.525163
• LogD (pH = 7.4): 2.9383469
• Log P: 2.9477913
• Molar Refractivity: 98.9049 cm^3
• Polarizability: 36.24935 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false