(11S)-N-(2-methylpropyl)-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: 213161
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(CNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H23N3O2/c1-13(2)12-24-22(27)19-11-17-14-7-5-6-10-18(14)25-20(17)21-15-8-3-4-9-16(15)23(28)26(19)21/h3-10,13,19,21,25H,11-12H2,1-2H3,(H,24,27)/t19-,21?/m0/s1
• InChIKey: BROGEPORISYSDP-ZQRQZVKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-(2-methylpropyl)-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-(2-methylpropyl)-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: 164269071
• PubChem CID: 16404891

CALCULATED PROPERTIES

• Acid pKa: 14.099587
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2163336
• LogD (pH = 7.4): 3.2163334
• Log P: 3.2163336
• Molar Refractivity: 108.3338 cm^3
• Polarizability: 42.438854 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