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

• ChemBase ID: 217670
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O4/c1-27-15-7-4-6-14(12-15)19(24)13-23-17-9-3-2-8-16(17)20(25)22-11-5-10-18(22)21(23)26/h2-4,6-9,12,18H,5,10-11,13H2,1H3/t18-/m0/s1
• InChIKey: XUJQCHDLXHUDOI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-9-[2-(3-methoxyphenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: (7S)-9-[2-(3-methoxyphenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

Database IDs

• PubChem SID: 164273580
• PubChem CID: 16407668

CALCULATED PROPERTIES

• Acid pKa: 14.673749
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7666484
• LogD (pH = 7.4): 1.7666485
• Log P: 1.7666485
• Molar Refractivity: 100.0008 cm^3
• Polarizability: 37.969757 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds