4-[5-hydroxy-12-oxo-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl]benzoic acid

• ChemBase ID: 228170
• Molecular Formular: C22H17N3O5
• Molecular Mass: 403.38748
• Monoisotopic Mass: 403.11682066
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(C(=O)O)cc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1ccc(cc1)C(=O)O)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C22H17N3O5/c1-10(2)25-20-17(21(27)24-25)16(11-3-5-12(6-4-11)22(28)29)19-18(23-20)14-8-7-13(26)9-15(14)30-19/h3-10,26H,1-2H3,(H,24,27)(H,28,29)
• InChIKey: UALNKVFYMZBSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-hydroxy-12-oxo-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl]benzoic acid
• IUPAC Traditional name: 4-{5-hydroxy-14-isopropyl-12-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl}benzoic acid

Database IDs

• PubChem SID: 164284080
• PubChem CID: 71755286

CALCULATED PROPERTIES

• Acid pKa: 3.954341
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1517265
• LogD (pH = 7.4): 0.51448166
• Log P: 3.592365
• Molar Refractivity: 119.0584 cm^3
• Polarizability: 43.97819 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds