7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-3-one

• ChemBase ID: 4816
• Molecular Formular: C17H15FN4O
• Molecular Mass: 310.3256032
• Monoisotopic Mass: 310.12298934
• SMILES: NCCNc1cc(c2ccc[nH]2)c2c(=O)[nH]c3ccc(F)c1c23
• Canonical SMILES: NCCNc1cc(c2ccc[nH]2)c2c3c1c(F)ccc3[nH]c2=O
• InChI: InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)
• InChIKey: CQCXWWWNUFQYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-3-one
• IUPAC Traditional name: 7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-3-one
• Synonyms: 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE

Database IDs

• PubChem SID: 99443634; 160968248
• PubChem CID: 447766

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435418
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.4513907
• LogD (pH = 7.4): -0.60690784
• Log P: 1.253436
• Molar Refractivity: 90.1162 cm^3
• Polarizability: 34.780457 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.38
• LOG S: -3.53
• Solubility (Water): 9.20e-02 g/l

DETAILS

DrugBank - DB07163

Drug information: experimental