2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(propan-2-yl)propanamide

• ChemBase ID: 217325
• Molecular Formular: C24H21N3O3
• Molecular Mass: 399.44184
• Monoisotopic Mass: 399.15829155
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NC(C)C)C)ccn4)cccc3
• Canonical SMILES: CC(NC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C)C
• InChI: InChI=1S/C24H21N3O3/c1-13(2)26-23(28)14(3)30-15-8-9-20-19(12-15)17-10-11-25-21-16-6-4-5-7-18(16)24(29)27(20)22(17)21/h4-14H,1-3H3,(H,26,28)
• InChIKey: YVDCKTSEMRWXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({19-oxo-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-nonaen-5-yl}oxy)-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-2-({19-oxo-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-nonaen-5-yl}oxy)propanamide

Database IDs

• PubChem SID: 164273235
• PubChem CID: 16407388

CALCULATED PROPERTIES

• Acid pKa: 14.980643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1833851
• LogD (pH = 7.4): 3.1861837
• Log P: 3.1862195
• Molar Refractivity: 112.8903 cm^3
• Polarizability: 47.257336 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds