5-(2-oxopropoxy)-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-19-one

• ChemBase ID: 217111
• Molecular Formular: C21H14N2O3
• Molecular Mass: 342.34746
• Monoisotopic Mass: 342.10044232
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)C)ccn4)cccc3
• Canonical SMILES: CC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C21H14N2O3/c1-12(24)11-26-13-6-7-18-17(10-13)15-8-9-22-19-14-4-2-3-5-16(14)21(25)23(18)20(15)19/h2-10H,11H2,1H3
• InChIKey: ZYFJGNPIHZOJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-oxopropoxy)-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-19-one
• IUPAC Traditional name: 5-(2-oxopropoxy)-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-19-one

Database IDs

• PubChem SID: 164273021
• PubChem CID: 8016522

CALCULATED PROPERTIES

• Acid pKa: 18.275118
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7540975
• LogD (pH = 7.4): 2.756928
• Log P: 2.7569642
• Molar Refractivity: 96.0612 cm^3
• Polarizability: 40.608643 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds