10-bromo-16-(hexylamino)-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: 185611
• Molecular Formular: C23H23BrN2O2
• Molecular Mass: 439.34492
• Monoisotopic Mass: 438.09428999
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)c(cc3)Br)C)NCCCCCC
• Canonical SMILES: CCCCCCNc1c2c3ccccc3c(=O)c3c2c(n(c1=O)C)ccc3Br
• InChI: InChI=1S/C23H23BrN2O2/c1-3-4-5-8-13-25-21-18-14-9-6-7-10-15(14)22(27)19-16(24)11-12-17(20(18)19)26(2)23(21)28/h6-7,9-12,25H,3-5,8,13H2,1-2H3
• InChIKey: UENHGCBIMUIUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-16-(hexylamino)-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: 10-bromo-16-(hexylamino)-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: 164241521
• PubChem CID: 1720575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.910832
• LogD (pH = 7.4): 4.9108777
• Log P: 4.910878
• Molar Refractivity: 125.5632 cm^3
• Polarizability: 43.778294 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds