19-oxo-N-(propan-2-yl)-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: 216855
• Molecular Formular: C22H17N3O2
• Molecular Mass: 355.38928
• Monoisotopic Mass: 355.1320768
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NC(C)C)cccc3
• Canonical SMILES: CC(NC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)C
• InChI: InChI=1S/C22H17N3O2/c1-12(2)23-21(26)17-11-16-13-7-5-6-10-18(13)25-20(16)19(24-17)14-8-3-4-9-15(14)22(25)27/h3-12H,1-2H3,(H,23,26)
• InChIKey: SZZPXBUSOLIYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-oxo-N-(propan-2-yl)-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-isopropyl-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: 164272765
• PubChem CID: 8016388

CALCULATED PROPERTIES

• Acid pKa: 15.180921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3405762
• LogD (pH = 7.4): 3.3405764
• Log P: 3.3405764
• Molar Refractivity: 102.7328 cm^3
• Polarizability: 42.724316 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds