5-methoxy-6-(prop-2-en-1-yl)-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: 218141
• Molecular Formular: C22H16N2O2
• Molecular Mass: 340.37464
• Monoisotopic Mass: 340.12117776
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OC)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OC)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C22H16N2O2/c1-3-6-15-18(26-2)10-9-17-19(15)16-11-12-23-20-13-7-4-5-8-14(13)22(25)24(17)21(16)20/h3-5,7-12H,1,6H2,2H3
• InChIKey: SATDESBYSRVMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-6-(prop-2-en-1-yl)-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-methoxy-6-(prop-2-en-1-yl)-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: 164274051
• PubChem CID: 16408119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0449615
• LogD (pH = 7.4): 4.0478888
• Log P: 4.047926
• Molar Refractivity: 100.7128 cm^3
• Polarizability: 42.227386 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds