(2R,6S)-7-benzoyl-4-(2-methoxyphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

• ChemBase ID: 181005
• Molecular Formular: C23H19N3O4
• Molecular Mass: 401.41466
• Monoisotopic Mass: 401.1375561
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)C1N(C2C(=O)c2ccccc2)N=CC=C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1N(C2C(=O)c2ccccc2)N=CC=C1
• InChI: InChI=1S/C23H19N3O4/c1-30-17-12-6-5-10-15(17)25-22(28)18-16-11-7-13-24-26(16)20(19(18)23(25)29)21(27)14-8-3-2-4-9-14/h2-13,16,18-20H,1H3/t16?,18-,19-,20?/m0/s1
• InChIKey: YTMORUVLRVHJGM-RTRUNKLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-7-benzoyl-4-(2-methoxyphenyl)-4,8,9-triazatricyclo[6.4.0.0^2,^6]dodeca-9,11-diene-3,5-dione
• IUPAC Traditional name: (2R,6S)-7-benzoyl-4-(2-methoxyphenyl)-4,8,9-triazatricyclo[6.4.0.0^2,^6]dodeca-9,11-diene-3,5-dione

Database IDs

• PubChem SID: 164236915
• PubChem CID: 16395101

CALCULATED PROPERTIES

• Acid pKa: 11.33613
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6739813
• LogD (pH = 7.4): 1.6766645
• Log P: 1.6767497
• Molar Refractivity: 109.6153 cm^3
• Polarizability: 41.910828 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds