N-(butan-2-yl)-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: 216965
• Molecular Formular: C23H19N3O2
• Molecular Mass: 369.41586
• Monoisotopic Mass: 369.14772686
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NC(CC)C)cccc3
• Canonical SMILES: CCC(NC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)C
• InChI: InChI=1S/C23H19N3O2/c1-3-13(2)24-22(27)18-12-17-14-8-6-7-11-19(14)26-21(17)20(25-18)15-9-4-5-10-16(15)23(26)28/h4-13H,3H2,1-2H3,(H,24,27)
• InChIKey: KLVCXTCGFROLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-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: 19-oxo-N-(sec-butyl)-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: 164272875
• PubChem CID: 16407117

CALCULATED PROPERTIES

• Acid pKa: 15.177259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8630986
• LogD (pH = 7.4): 3.8630986
• Log P: 3.8630989
• Molar Refractivity: 107.2568 cm^3
• Polarizability: 44.571346 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