19-oxo-N-(1-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: 217376
• Molecular Formular: C27H19N3O2
• Molecular Mass: 417.45866
• Monoisotopic Mass: 417.14772686
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NC(c1ccccc1)C)cccc3
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C27H19N3O2/c1-16(17-9-3-2-4-10-17)28-26(31)22-15-21-18-11-7-8-14-23(18)30-25(21)24(29-22)19-12-5-6-13-20(19)27(30)32/h2-16H,1H3,(H,28,31)
• InChIKey: NCBOIJINNMUGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-oxo-N-(1-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-(1-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: 164273286
• PubChem CID: 16407426

CALCULATED PROPERTIES

• Acid pKa: 15.151616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7082415
• LogD (pH = 7.4): 4.7082415
• Log P: 4.7082415
• Molar Refractivity: 122.5968 cm^3
• Polarizability: 50.517956 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