5,5-dimethyl-14-(2-methylprop-2-en-1-yl)-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

• ChemBase ID: 209972
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c12c(c3c(o2)nc2c(c3)COC(C2)(C)C)ncn(c1=O)CC(=C)C
• Canonical SMILES: CC(=C)Cn1cnc2c(c1=O)oc1c2cc2c(n1)CC(OC2)(C)C
• InChI: InChI=1S/C18H19N3O3/c1-10(2)7-21-9-19-14-12-5-11-8-23-18(3,4)6-13(11)20-16(12)24-15(14)17(21)22/h5,9H,1,6-8H2,2-4H3
• InChIKey: LSFJMDNDGUTUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-14-(2-methylprop-2-en-1-yl)-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
• IUPAC Traditional name: 5,5-dimethyl-14-(2-methylprop-2-en-1-yl)-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

Database IDs

• PubChem SID: 164265882
• PubChem CID: 4836093

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7945738
• LogD (pH = 7.4): 1.7945833
• Log P: 1.7945834
• Molar Refractivity: 91.111 cm^3
• Polarizability: 34.040855 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds