2,14-diazahexacyclo[13.7.1.1^{4,8}.0^{2,13}.0^{19,23}.0^{12,24}]tetracosa-1(23),4,6,8,10,12(24),13,15,17,19,21-undecaen-3-one

• ChemBase ID: 88519
• Molecular Formular: C22H12N2O
• Molecular Mass: 320.34348
• Monoisotopic Mass: 320.09496301
• SMILES: n12c(=O)c3cccc4cccc(c34)c1nc1cccc3cccc2c13
• Canonical SMILES: O=c1c2cccc3c2c(c2n1c1cccc4c1c(n2)ccc4)ccc3
• InChI: InChI=1S/C22H12N2O/c25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22/h1-12H
• InChIKey: NIDFGXDXQKPZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,14-diazahexacyclo[13.7.1.1^{4,8}.0^{2,13}.0^{19,23}.0^{12,24}]tetracosa-1(23),4,6,8,10,12(24),13,15,17,19,21-undecaen-3-one
• IUPAC Traditional name: 2,14-diazahexacyclo[13.7.1.1^{4,8}.0^{2,13}.0^{19,23}.0^{12,24}]tetracosa-1(23),4,6,8,10,12(24),13,15,17,19,21-undecaen-3-one
• Synonyms: 14H-Benzo[4,5]isoquinolino[2,1-a]perimidin-14-one

Database IDs

• CAS Number: 6829-22-7
• PubChem SID: 162075461
• PubChem CID: 81271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5149536
• LogD (pH = 7.4): 4.514957
• Log P: 4.514957
• Molar Refractivity: 99.5771 cm^3
• Polarizability: 39.17871 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant