4-(dimethylamino)-5-methyl-3-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,9,11,13,15-heptaen-8-one

• ChemBase ID: 192742
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: C12=C(OC(C(=C2)C)N(C)C)c2c3c(C1=O)cccc3ccc2
• Canonical SMILES: CN(C1OC2=C(C=C1C)C(=O)c1c3c2cccc3ccc1)C
• InChI: InChI=1S/C19H17NO2/c1-11-10-15-17(21)13-8-4-6-12-7-5-9-14(16(12)13)18(15)22-19(11)20(2)3/h4-10,19H,1-3H3
• InChIKey: IIJYHLHWHGZFRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-5-methyl-3-oxatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),5,9,11,13,15-heptaen-8-one
• IUPAC Traditional name: 4-(dimethylamino)-5-methyl-3-oxatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),5,9,11,13,15-heptaen-8-one

Database IDs

• PubChem SID: 164248652
• PubChem CID: 2908173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5879033
• LogD (pH = 7.4): 3.0052562
• Log P: 3.0142927
• Molar Refractivity: 89.1405 cm^3
• Polarizability: 34.868958 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds