N-cyclopropyl-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)acetamide

• ChemBase ID: 217396
• Molecular Formular: C23H17N3O3
• Molecular Mass: 383.39938
• Monoisotopic Mass: 383.12699142
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC1CC1)ccn4)cccc3
• Canonical SMILES: O=C(NC1CC1)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C23H17N3O3/c27-20(25-13-5-6-13)12-29-14-7-8-19-18(11-14)16-9-10-24-21-15-3-1-2-4-17(15)23(28)26(19)22(16)21/h1-4,7-11,13H,5-6,12H2,(H,25,27)
• InChIKey: URCNCXSBGOJROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-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)acetamide
• IUPAC Traditional name: N-cyclopropyl-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)acetamide

Database IDs

• PubChem SID: 164273306
• PubChem CID: 8016741

CALCULATED PROPERTIES

• Acid pKa: 14.864696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3067813
• LogD (pH = 7.4): 2.3096006
• Log P: 2.3096368
• Molar Refractivity: 106.4402 cm^3
• Polarizability: 44.669765 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