(11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase ID: 212571
• Molecular Formular: C26H21N3O2
• Molecular Mass: 407.46384
• Monoisotopic Mass: 407.16337693
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NCc1ccccc1
• InChI: InChI=1S/C26H21N3O2/c30-25(27-15-16-8-2-1-3-9-16)22-14-20-17-10-6-7-13-21(17)28-23(20)24-18-11-4-5-12-19(18)26(31)29(22)24/h1-13,22,24,28H,14-15H2,(H,27,30)/t22-,24?/m0/s1
• InChIKey: VPYBFLRKPGJWAB-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC Traditional name: (11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

Database IDs

• PubChem SID: 164268481
• PubChem CID: 16404538

CALCULATED PROPERTIES

• Acid pKa: 14.083106
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6965034
• LogD (pH = 7.4): 3.6965034
• Log P: 3.6965034
• Molar Refractivity: 119.2022 cm^3
• Polarizability: 46.521576 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds