N-(2-methylpropyl)-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase ID: 217377
• Molecular Formular: C23H19N3O2
• Molecular Mass: 369.41586
• Monoisotopic Mass: 369.14772686
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCC(C)C)cccc3
• Canonical SMILES: CC(CNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)C
• InChI: InChI=1S/C23H19N3O2/c1-13(2)12-24-22(27)18-11-17-14-7-5-6-10-19(14)26-21(17)20(25-18)15-8-3-4-9-16(15)23(26)28/h3-11,13H,12H2,1-2H3,(H,24,27)
• InChIKey: AFRKFFOXQUSVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164273287
• PubChem CID: 8016734

CALCULATED PROPERTIES

• Acid pKa: 15.078957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8114965
• LogD (pH = 7.4): 3.8114965
• Log P: 3.8114965
• Molar Refractivity: 107.3096 cm^3
• Polarizability: 44.571354 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds