19-oxo-N-(oxolan-2-ylmethyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase ID: 216893
• Molecular Formular: C24H19N3O3
• Molecular Mass: 397.42596
• Monoisotopic Mass: 397.14264148
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCC1OCCC1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)NCC1CCCO1
• InChI: InChI=1S/C24H19N3O3/c28-23(25-13-14-6-5-11-30-14)19-12-18-15-7-3-4-10-20(15)27-22(18)21(26-19)16-8-1-2-9-17(16)24(27)29/h1-4,7-10,12,14H,5-6,11,13H2,(H,25,28)
• InChIKey: ORVPILFMZWKZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-oxo-N-(oxolan-2-ylmethyl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide
• IUPAC Traditional name: 19-oxo-N-(oxolan-2-ylmethyl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164272803
• PubChem CID: 16407065

CALCULATED PROPERTIES

• Acid pKa: 15.046825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9857821
• LogD (pH = 7.4): 2.9857824
• Log P: 2.9857824
• Molar Refractivity: 111.8201 cm^3
• Polarizability: 46.320568 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds