(11S)-9-oxo-N-(1-phenylethyl)-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: 211757
• Molecular Formular: C27H23N3O2
• Molecular Mass: 421.49042
• Monoisotopic Mass: 421.17902699
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NC(c2ccccc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NC(c1ccccc1)C
• InChI: InChI=1S/C27H23N3O2/c1-16(17-9-3-2-4-10-17)28-26(31)23-15-21-18-11-7-8-14-22(18)29-24(21)25-19-12-5-6-13-20(19)27(32)30(23)25/h2-14,16,23,25,29H,15H2,1H3,(H,28,31)/t16?,23-,25?/m0/s1
• InChIKey: SMBBHPVLMHSHPM-ZIHXIXRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-9-oxo-N-(1-phenylethyl)-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)-9-oxo-N-(1-phenylethyl)-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: 164267667
• PubChem CID: 16404055

CALCULATED PROPERTIES

• Acid pKa: 13.784445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1130786
• LogD (pH = 7.4): 4.1130786
• Log P: 4.1130786
• Molar Refractivity: 123.621 cm^3
• Polarizability: 48.3666 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