1-(azepane-1-carbonyl)-5,5-diethyl-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-2,3-dione

• ChemBase ID: 194214
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C1(=C2N(C(=O)C1=O)C(Cc1c2cccc1)(CC)CC)C(=O)N1CCCCCC1
• Canonical SMILES: CCC1(CC)Cc2ccccc2C2=C(C(=O)C(=O)N12)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H28N2O3/c1-3-23(4-2)15-16-11-7-8-12-17(16)19-18(20(26)22(28)25(19)23)21(27)24-13-9-5-6-10-14-24/h7-8,11-12H,3-6,9-10,13-15H2,1-2H3
• InChIKey: UFTFIODRPBZDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepane-1-carbonyl)-5,5-diethyl-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-2,3-dione
• IUPAC Traditional name: 1-(azepane-1-carbonyl)-5,5-diethyl-6H-pyrrolo[2,1-a]isoquinoline-2,3-dione

Database IDs

• PubChem SID: 164250124
• PubChem CID: 1826842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6051145
• LogD (pH = 7.4): 3.6051188
• Log P: 3.605119
• Molar Refractivity: 109.5 cm^3
• Polarizability: 41.760868 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds