1,9-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione

• ChemBase ID: 119874
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C1(=O)N2C(C(=O)Nc3c1cccc3)CCCC2
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N2C1CCCC2
• InChI: InChI=1S/C13H14N2O2/c16-12-11-7-3-4-8-15(11)13(17)9-5-1-2-6-10(9)14-12/h1-2,5-6,11H,3-4,7-8H2,(H,14,16)
• InChIKey: APCKVEZDYLVVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6-triene-2,10-dione
• IUPAC Traditional name: 1,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6-triene-2,10-dione
• Synonyms: 7,8,9,10-tetrahydrobenzo[e]pyrido[1,2-a][1,4]diazepine-6,12(5H,6aH)-dione

Database IDs

• PubChem SID: 162108144
• PubChem CID: 3231443

CALCULATED PROPERTIES

• Acid pKa: 12.0205555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9225998
• LogD (pH = 7.4): 1.9225901
• Log P: 1.9226
• Molar Refractivity: 65.121 cm^3
• Polarizability: 23.962025 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true