4-methoxy-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: 217040
• Molecular Formular: C19H12N2O2
• Molecular Mass: 300.31078
• Monoisotopic Mass: 300.08987763
• SMILES: n12c(=O)c3c(c4c1c(c1c2cc(cc1)OC)ccn4)cccc3
• Canonical SMILES: COc1ccc2c(c1)n1c(=O)c3ccccc3c3c1c2ccn3
• InChI: InChI=1S/C19H12N2O2/c1-23-11-6-7-12-14-8-9-20-17-13-4-2-3-5-15(13)19(22)21(18(14)17)16(12)10-11/h2-10H,1H3
• InChIKey: UBBAMQXYGDKWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-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: 4-methoxy-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: 164272950
• PubChem CID: 8016501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.94732
• LogD (pH = 7.4): 2.9493296
• Log P: 2.9493554
• Molar Refractivity: 86.4255 cm^3
• Polarizability: 36.9166 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds