10-(6-chloro-4-oxo-4H-chromen-3-yl)-5,6-dihydroxy-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-12-one

• ChemBase ID: 227794
• Molecular Formular: C24H16ClN3O6
• Molecular Mass: 477.85334
• Monoisotopic Mass: 477.07276293
• SMILES: c12c(n([nH]c2=O)C(C)C)nc2c(c1c1c(=O)c3c(oc1)ccc(c3)Cl)oc1c2ccc(c1O)O
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(co2)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C(C)C
• InChI: InChI=1S/C24H16ClN3O6/c1-9(2)28-23-17(24(32)27-28)16(13-8-33-15-6-3-10(25)7-12(15)19(13)30)22-18(26-23)11-4-5-14(29)20(31)21(11)34-22/h3-9,29,31H,1-2H3,(H,27,32)
• InChIKey: QVYHOFOSZABJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(6-chloro-4-oxo-4H-chromen-3-yl)-5,6-dihydroxy-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-12-one
• IUPAC Traditional name: 10-(6-chloro-4-oxochromen-3-yl)-5,6-dihydroxy-14-isopropyl-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-12-one

Database IDs

• PubChem SID: 164283704
• PubChem CID: 71754914

CALCULATED PROPERTIES

• Acid pKa: 6.742748
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.0510573
• LogD (pH = 7.4): 3.349455
• Log P: 4.075016
• Molar Refractivity: 133.1339 cm^3
• Polarizability: 48.149094 Å^3
• Polar Surface Area: 125.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds