5,5-dimethyl-14-(3-methylbutyl)-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: 208853
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12c(c3c(o1)nc1c(c3)COC(C1)(C)C)ncn(c2=O)CCC(C)C
• Canonical SMILES: CC(CCn1cnc2c(c1=O)oc1c2cc2c(n1)CC(OC2)(C)C)C
• InChI: InChI=1S/C19H23N3O3/c1-11(2)5-6-22-10-20-15-13-7-12-9-24-19(3,4)8-14(12)21-17(13)25-16(15)18(22)23/h7,10-11H,5-6,8-9H2,1-4H3
• InChIKey: JFQQERSZOBJEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-14-(3-methylbutyl)-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-(3-methylbutyl)-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: 164264763
• PubChem CID: 4834823

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4308722
• LogD (pH = 7.4): 2.4308903
• Log P: 2.4308906
• Molar Refractivity: 96.0885 cm^3
• Polarizability: 36.122627 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds