(1R,9S)-11-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 201615
• Molecular Formular: C19H22Cl2N2O2
• Molecular Mass: 381.29618
• Monoisotopic Mass: 380.10583331
• SMILES: C1(C(C1C=C(Cl)Cl)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)(C)C
• Canonical SMILES: ClC(=CC1C(C1(C)C)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cl
• InChI: InChI=1S/C19H22Cl2N2O2/c1-19(2)13(7-15(20)21)17(19)18(25)22-8-11-6-12(10-22)14-4-3-5-16(24)23(14)9-11/h3-5,7,11-13,17H,6,8-10H2,1-2H3
• InChIKey: ZIFAXEHLCCOZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164257525
• PubChem CID: 16399891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8788612
• LogD (pH = 7.4): 1.8788791
• Log P: 1.8788793
• Molar Refractivity: 112.5104 cm^3
• Polarizability: 38.22986 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds