(7S)-7-methyl-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 120274
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N12C(=O)c3c(NC(=O)[C@@]1(CCC2)C)cccc3
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N2[C@@]1(C)CCC2
• InChI: InChI=1S/C13H14N2O2/c1-13-7-4-8-15(13)11(16)9-5-2-3-6-10(9)14-12(13)17/h2-3,5-6H,4,7-8H2,1H3,(H,14,17)/t13-/m0/s1
• InChIKey: XSUDBVYFSMNNAC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-7-methyl-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: (7S)-7-methyl-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• Synonyms: (S)-11a-methyl-2,3-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-5,11(10H,11aH)-dione

Database IDs

• PubChem SID: 162214627
• PubChem CID: 11253218

CALCULATED PROPERTIES

• Acid pKa: 11.927576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.910797
• LogD (pH = 7.4): 1.9107851
• Log P: 1.9107972
• Molar Refractivity: 65.2333 cm^3
• Polarizability: 23.961979 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true