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

• ChemBase ID: 58001
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: C12=C(Nc3c(NC1c1cnccc1)nccc3)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(Nc1c(N2)cccn1)c1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-19(2)9-14-16(15(24)10-19)17(12-5-3-7-20-11-12)23-18-13(22-14)6-4-8-21-18/h3-8,11,17,22H,9-10H2,1-2H3,(H,21,23)
• InChIKey: CSPPQBBNJPWSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08547724
• PubChem SID: 162062764
• PubChem CID: 16460057

CALCULATED PROPERTIES

• Acid pKa: 11.413151
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2504269
• LogD (pH = 7.4): 1.7198831
• Log P: 1.7301189
• Molar Refractivity: 96.748 cm^3
• Polarizability: 35.341587 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false