(11S)-N-butyl-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: 211628
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCCC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c1-2-3-12-24-22(27)19-13-17-14-8-6-7-11-18(14)25-20(17)21-15-9-4-5-10-16(15)23(28)26(19)21/h4-11,19,21,25H,2-3,12-13H2,1H3,(H,24,27)/t19-,21?/m0/s1
• InChIKey: IUPORXFZZVYHHA-ZQRQZVKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-butyl-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-butyl-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: 164267538
• PubChem CID: 16403979

CALCULATED PROPERTIES

• Acid pKa: 14.100133
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2959294
• LogD (pH = 7.4): 3.2959294
• Log P: 3.2959294
• Molar Refractivity: 108.4632 cm^3
• Polarizability: 42.438854 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds