(10S,11R,15S,16R)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

• ChemBase ID: 193421
• Molecular Formular: C22H18N2O4
• Molecular Mass: 374.38932
• Monoisotopic Mass: 374.12665707
• SMILES: [C@@H]12[C@H](C(=O)NC2=O)[C@@H](N2[C@H]1C=Cc1c2cccc1)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@H]1[C@H]2C(=O)NC(=O)[C@H]2[C@H]2N1c1ccccc1C=C2
• InChI: InChI=1S/C22H18N2O4/c1-28-14-9-6-13(7-10-14)20(25)19-18-17(21(26)23-22(18)27)16-11-8-12-4-2-3-5-15(12)24(16)19/h2-11,16-19H,1H3,(H,23,26,27)/t16-,17-,18-,19+/m0/s1
• InChIKey: YUQOPJPGXWOVQF-CADBVGFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11R,15S,16R)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2,4,6,8-tetraene-12,14-dione
• IUPAC Traditional name: (10S,11R,15S,16R)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2,4,6,8-tetraene-12,14-dione

Database IDs

• PubChem SID: 164249331
• PubChem CID: 7069536

CALCULATED PROPERTIES

• Acid pKa: 10.0832405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3568087
• LogD (pH = 7.4): 2.3559306
• Log P: 2.3568199
• Molar Refractivity: 103.5974 cm^3
• Polarizability: 39.14059 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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