19-oxo-N-(2-phenylethyl)-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: 216841
• Molecular Formular: C27H19N3O2
• Molecular Mass: 417.45866
• Monoisotopic Mass: 417.14772686
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCc1ccccc1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)NCCc1ccccc1
• InChI: InChI=1S/C27H19N3O2/c31-26(28-15-14-17-8-2-1-3-9-17)22-16-21-18-10-6-7-13-23(18)30-25(21)24(29-22)19-11-4-5-12-20(19)27(30)32/h1-13,16H,14-15H2,(H,28,31)
• InChIKey: UBLXQEKXZYMNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-oxo-N-(2-phenylethyl)-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-(2-phenylethyl)-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: 164272751
• PubChem CID: 8016383

CALCULATED PROPERTIES

• Acid pKa: 15.077935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5803275
• LogD (pH = 7.4): 4.5803275
• Log P: 4.5803275
• Molar Refractivity: 122.933 cm^3
• Polarizability: 50.5206 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds