5-methyl-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: 217755
• Molecular Formular: C19H12N2O
• Molecular Mass: 284.31138
• Monoisotopic Mass: 284.09496301
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)C)ccn4)cccc3
• Canonical SMILES: Cc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C19H12N2O/c1-11-6-7-16-15(10-11)13-8-9-20-17-12-4-2-3-5-14(12)19(22)21(16)18(13)17/h2-10H,1H3
• InChIKey: XSSWXIZSJLBKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-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-methyl-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: 164273665
• PubChem CID: 16407751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6183252
• LogD (pH = 7.4): 3.6204212
• Log P: 3.620448
• Molar Refractivity: 85.0035 cm^3
• Polarizability: 36.244976 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds