propan-2-yl 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)acetate

• ChemBase ID: 217364
• Molecular Formular: C23H18N2O4
• Molecular Mass: 386.40002
• Monoisotopic Mass: 386.12665707
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)OC(C)C)ccn4)cccc3
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C23H18N2O4/c1-13(2)29-20(26)12-28-14-7-8-19-18(11-14)16-9-10-24-21-15-5-3-4-6-17(15)23(27)25(19)22(16)21/h3-11,13H,12H2,1-2H3
• InChIKey: HJBXDWWOQVSTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 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)acetate
• IUPAC Traditional name: 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)acetate

Database IDs

• PubChem SID: 164273274
• PubChem CID: 8016726

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3437693
• LogD (pH = 7.4): 3.3465798
• Log P: 3.3466158
• Molar Refractivity: 106.4466 cm^3
• Polarizability: 44.949104 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds