N-benzyl-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: 217457
• Molecular Formular: C26H17N3O2
• Molecular Mass: 403.43208
• Monoisotopic Mass: 403.1320768
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1ccccc1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)NCc1ccccc1
• InChI: InChI=1S/C26H17N3O2/c30-25(27-15-16-8-2-1-3-9-16)21-14-20-17-10-6-7-13-22(17)29-24(20)23(28-21)18-11-4-5-12-19(18)26(29)31/h1-14H,15H2,(H,27,30)
• InChIKey: FUSONERYZZHOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-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-benzyl-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: 164273367
• PubChem CID: 8016773

CALCULATED PROPERTIES

• Acid pKa: 15.056473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2916665
• LogD (pH = 7.4): 4.2916665
• Log P: 4.2916665
• Molar Refractivity: 118.178 cm^3
• Polarizability: 48.6714 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