15-amino-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

• ChemBase ID: 183612
• Molecular Formular: C16H10N2O
• Molecular Mass: 246.2634
• Monoisotopic Mass: 246.07931295
• SMILES: c12c3c(C(=O)c4c1cccc4)cccc3nc(c2)N
• Canonical SMILES: Nc1nc2cccc3c2c(c1)c1ccccc1C3=O
• InChI: InChI=1S/C16H10N2O/c17-14-8-12-9-4-1-2-5-10(9)16(19)11-6-3-7-13(18-14)15(11)12/h1-8H,(H2,17,18)
• InChIKey: WNLDRDJKCNVTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-amino-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
• IUPAC Traditional name: 15-amino-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

Database IDs

• PubChem SID: 164239522
• PubChem CID: 748380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9997885
• LogD (pH = 7.4): 3.0293736
• Log P: 3.0297647
• Molar Refractivity: 74.6469 cm^3
• Polarizability: 30.49502 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds