methyl 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-nonaene-10-carboxylate

• ChemBase ID: 217316
• Molecular Formular: C20H12N2O3
• Molecular Mass: 328.32088
• Monoisotopic Mass: 328.08479225
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)OC)cccc3
• Canonical SMILES: COC(=O)c1nc2c3ccccc3c(=O)n3c2c(c1)c1ccccc31
• InChI: InChI=1S/C20H12N2O3/c1-25-20(24)15-10-14-11-6-4-5-9-16(11)22-18(14)17(21-15)12-7-2-3-8-13(12)19(22)23/h2-10H,1H3
• InChIKey: KAHZNTHIYZOINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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-nonaene-10-carboxylate
• IUPAC Traditional name: methyl 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-nonaene-10-carboxylate

Database IDs

• PubChem SID: 164273226
• PubChem CID: 8016689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2963524
• LogD (pH = 7.4): 3.296354
• Log P: 3.296354
• Molar Refractivity: 91.6156 cm^3
• Polarizability: 38.76717 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds