3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 6304
• Molecular Formular: C20H15BrN2O3
• Molecular Mass: 411.2487
• Monoisotopic Mass: 410.02660435
• SMILES: c1c(Br)cccc1n1c(=O)c2c3c(c1=O)cccc3c(cc2)NCCO
• Canonical SMILES: OCCNc1ccc2c3c1cccc3c(=O)n(c2=O)c1cccc(c1)Br
• InChI: InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
• InChIKey: JZCUVYNOSDWORZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE

Database IDs

• PubChem SID: 162103464
• PubChem CID: 4177750

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.588384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1157231
• LogD (pH = 7.4): 3.1159601
• Log P: 3.115963
• Molar Refractivity: 104.5482 cm^3
• Polarizability: 39.746628 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -4.56
• Solubility (Water): 1.14e-02 g/l

DETAILS

DrugBank - DB08701

Drug information: experimental