8-(propan-2-yl)-2,8-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-7-carboxylic acid

• ChemBase ID: 12351
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: N1(C(c2n(c3c(C1)cccc3)ccc2)C(=O)O)C(C)C
• Canonical SMILES: CC(N1Cc2ccccc2n2c(C1C(=O)O)ccc2)C
• InChI: InChI=1S/C16H18N2O2/c1-11(2)18-10-12-6-3-4-7-13(12)17-9-5-8-14(17)15(18)16(19)20/h3-9,11,15H,10H2,1-2H3,(H,19,20)
• InChIKey: QPMOGDACEZZUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(propan-2-yl)-2,8-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-7-carboxylic acid
• IUPAC Traditional name: 8-isopropyl-2,8-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-7-carboxylic acid
• Synonyms: 5,6-Dihydro-5-isopropyl-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxylic acid; 5-Isopropyl-5,6-dihydro-4H-pyrrolo[1,2-a]-[1,4]benzodiazepine-4-carboxylic acid

Database IDs

• CAS Number: 849924-95-4
• MDL Number: MFCD01765636
• PubChem SID: 160975658
• PubChem CID: 2761140

CALCULATED PROPERTIES

• Acid pKa: 1.7645926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6769287
• LogD (pH = 7.4): -0.71603405
• Log P: -0.67669713
• Molar Refractivity: 87.7825 cm^3
• Polarizability: 30.661566 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false