2-({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-nonaen-5-yl}oxy)-N-(propan-2-yl)acetamide

• ChemBase ID: 217200
• Molecular Formular: C23H19N3O3
• Molecular Mass: 385.41526
• Monoisotopic Mass: 385.14264148
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC(C)C)ccn4)cccc3
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C23H19N3O3/c1-13(2)25-20(27)12-29-14-7-8-19-18(11-14)16-9-10-24-21-15-5-3-4-6-17(15)23(28)26(19)22(16)21/h3-11,13H,12H2,1-2H3,(H,25,27)
• InChIKey: UKUJVIWFZPXJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({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-nonaen-5-yl}oxy)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-({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-nonaen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164273110
• PubChem CID: 8016602

CALCULATED PROPERTIES

• Log P: 2.6174552
• Molar Refractivity: 108.3964 cm^3
• Polarizability: 45.410713 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.977029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6145997
• LogD (pH = 7.4): 2.617419

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds