3-amino-8-(3-methoxyphenyl)-13,13-dimethyl-12-oxa-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraen-9-one

• ChemBase ID: 217652
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1(c(=O)c2c(c3c1ncnc3N)CC(OC2)(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(=O)c2COC(Cc2c2c1ncnc2N)(C)C
• InChI: InChI=1S/C19H20N4O3/c1-19(2)8-13-14(9-26-19)18(24)23(11-5-4-6-12(7-11)25-3)17-15(13)16(20)21-10-22-17/h4-7,10H,8-9H2,1-3H3,(H2,20,21,22)
• InChIKey: MBPWUVDCWDTKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-8-(3-methoxyphenyl)-13,13-dimethyl-12-oxa-4,6,8-triazatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2,4,6-tetraen-9-one
• IUPAC Traditional name: 3-amino-8-(3-methoxyphenyl)-13,13-dimethyl-12-oxa-4,6,8-triazatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2,4,6-tetraen-9-one

Database IDs

• PubChem SID: 164273562
• PubChem CID: 16407651

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6783102
• LogD (pH = 7.4): 1.6788863
• Log P: 1.6788936
• Molar Refractivity: 99.118 cm^3
• Polarizability: 36.78402 Å^3
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds