(1S,9R)-11-{4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexanecarbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 218795
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: n12c([C@@H]3CN(C(=O)C4CCC(Cn5c(=O)c6c(nc5)cccc6)CC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1CCC(CC1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C27H30N4O3/c32-25-7-3-6-24-21-12-19(15-31(24)25)14-29(16-21)26(33)20-10-8-18(9-11-20)13-30-17-28-23-5-2-1-4-22(23)27(30)34/h1-7,17-21H,8-16H2
• InChIKey: FPJSWANWJZHUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexanecarbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164274705
• PubChem CID: 16408742

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8377559
• LogD (pH = 7.4): 1.8388659
• Log P: 1.8388801
• Molar Refractivity: 133.6315 cm^3
• Polarizability: 48.999233 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds