9-(4-methoxyphenyl)-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: 217375
• Molecular Formular: C25H16N2O2
• Molecular Mass: 376.40674
• Monoisotopic Mass: 376.12117776
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccc(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1)c1cnc2c3c1c1ccccc1n3c(=O)c1c2cccc1
• InChI: InChI=1S/C25H16N2O2/c1-29-16-12-10-15(11-13-16)20-14-26-23-17-6-2-3-7-18(17)25(28)27-21-9-5-4-8-19(21)22(20)24(23)27/h2-14H,1H3
• InChIKey: DAEHREHEUNUIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-methoxyphenyl)-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: 9-(4-methoxyphenyl)-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: 164273285
• PubChem CID: 8016731

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.595973
• LogD (pH = 7.4): 4.5965734
• Log P: 4.596581
• Molar Refractivity: 111.5617 cm^3
• Polarizability: 48.02713 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds