methyl 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)propanoate

• ChemBase ID: 217458
• Molecular Formular: C22H16N2O4
• Molecular Mass: 372.37344
• Monoisotopic Mass: 372.111007
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)OC)C)ccn4)cccc3
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C22H16N2O4/c1-12(22(26)27-2)28-13-7-8-18-17(11-13)15-9-10-23-19-14-5-3-4-6-16(14)21(25)24(18)20(15)19/h3-12H,1-2H3
• InChIKey: AVAYXQPWOQSENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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)propanoate
• IUPAC Traditional name: methyl 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)propanoate

Database IDs

• PubChem SID: 164273368
• PubChem CID: 16407488

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1391716
• LogD (pH = 7.4): 3.1419613
• Log P: 3.141997
• Molar Refractivity: 101.7731 cm^3
• Polarizability: 43.102592 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds