methyl 2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

• ChemBase ID: 212978
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C22H19N3O4/c1-12-19-15(13-7-3-5-9-16(13)23-19)11-18-20(26)25(22(28)24(12)18)17-10-6-4-8-14(17)21(27)29-2/h3-10,12,18,23H,11H2,1-2H3/t12?,18-/m0/s1
• InChIKey: XFIKOZWDYXMPFB-ZJFPTPTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• IUPAC Traditional name: methyl 2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

Database IDs

• PubChem SID: 164268888
• PubChem CID: 16404783

CALCULATED PROPERTIES

• Acid pKa: 12.945326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.070223
• LogD (pH = 7.4): 3.070222
• Log P: 3.070223
• Molar Refractivity: 105.6927 cm^3
• Polarizability: 41.529823 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds