5-[(4-nitrophenyl)methoxy]-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: 217469
• Molecular Formular: C25H15N3O4
• Molecular Mass: 421.4043
• Monoisotopic Mass: 421.10625598
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1ccc([N+](=O)[O-])cc1)ccn4)cccc3
• Canonical SMILES: O=c1c2ccccc2c2c3n1c1ccc(cc1c3ccn2)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C25H15N3O4/c29-25-20-4-2-1-3-18(20)23-24-19(11-12-26-23)21-13-17(9-10-22(21)27(24)25)32-14-15-5-7-16(8-6-15)28(30)31/h1-13H,14H2
• InChIKey: LFPGPYJWDNCZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-nitrophenyl)methoxy]-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-[(4-nitrophenyl)methoxy]-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: 164273379
• PubChem CID: 16407495

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6109223
• LogD (pH = 7.4): 4.613776
• Log P: 4.613813
• Molar Refractivity: 118.3628 cm^3
• Polarizability: 48.258274 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds