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

• ChemBase ID: 57998
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: C12=C(Nc3c(NC2C)cccc3)CC(CC1=O)(C)C
• Canonical SMILES: CC1Nc2ccccc2NC2=C1C(=O)CC(C2)(C)C
• InChI: InChI=1S/C16H20N2O/c1-10-15-13(8-16(2,3)9-14(15)19)18-12-7-5-4-6-11(12)17-10/h4-7,10,17-18H,8-9H2,1-3H3
• InChIKey: PZLDDHZYPCCXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,14,14-trimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC Traditional name: 10,14,14-trimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
• Synonyms: 3,3,11-Trimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

Database IDs

• MDL Number: MFCD07642177
• PubChem SID: 162062761
• PubChem CID: 16460035

CALCULATED PROPERTIES

• Acid pKa: 12.645021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.194531
• LogD (pH = 7.4): 2.2032266
• Log P: 2.203341
• Molar Refractivity: 80.8843 cm^3
• Polarizability: 29.399412 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false