ethyl 4-[(15S)-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: 196290
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C22H19N3O4/c1-2-29-21(27)13-7-9-14(10-8-13)25-20(26)19-11-16-15-5-3-4-6-17(15)23-18(16)12-24(19)22(25)28/h3-10,19,23H,2,11-12H2,1H3/t19-/m0/s1
• InChIKey: XOUYPXSLFMRXQQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(15S)-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: ethyl 4-[(15S)-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: 164252200
• PubChem CID: 7083685

CALCULATED PROPERTIES

• Acid pKa: 12.968134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.010456
• LogD (pH = 7.4): 3.010455
• Log P: 3.010456
• Molar Refractivity: 106.0225 cm^3
• Polarizability: 41.5277 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds