3,10-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

• ChemBase ID: 87986
• Molecular Formular: C18H10N2O
• Molecular Mass: 270.2848
• Monoisotopic Mass: 270.07931295
• SMILES: n1c2c3cccc4c3c(ccc4)c(=O)n2c2c1cccc2
• Canonical SMILES: O=c1c2cccc3c2c(c2n1c1ccccc1n2)ccc3
• InChI: InChI=1S/C18H10N2O/c21-18-13-8-4-6-11-5-3-7-12(16(11)13)17-19-14-9-1-2-10-15(14)20(17)18/h1-10H
• InChIKey: NZBSAAMEZYOGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,10-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
• IUPAC Traditional name: 3,10-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
• Synonyms: 7H-Benzimidazo[2,1-a]benz[d,e]isoquinolin-7-one 98%

Database IDs

• CAS Number: 23749-58-8
• MDL Number: MFCD00056826
• PubChem SID: 162075026
• PubChem CID: 90247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4744885
• LogD (pH = 7.4): 3.4744887
• Log P: 3.4744887
• Molar Refractivity: 90.4031 cm^3
• Polarizability: 33.755432 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant