16-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 185650
• Molecular Formular: C17H10BrNO2
• Molecular Mass: 340.1708
• Monoisotopic Mass: 338.98949057
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)ccc3)C)Br
• Canonical SMILES: O=c1c2ccccc2c2c3c1cccc3n(c(=O)c2Br)C
• InChI: InChI=1S/C17H10BrNO2/c1-19-12-8-4-7-11-13(12)14(15(18)17(19)21)9-5-2-3-6-10(9)16(11)20/h2-8H,1H3
• InChIKey: CVHWKDAQKMXZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-bromo-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 16-bromo-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164241560
• PubChem CID: 824420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2060077
• LogD (pH = 7.4): 3.2060077
• Log P: 3.2060077
• Molar Refractivity: 94.0746 cm^3
• Polarizability: 31.561953 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds