N-cycloheptyl-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: 216789
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC1CCCCCC1)ccn4)cccc3
• Canonical SMILES: O=C(NC1CCCCCC1)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H25N3O3/c31-24(29-17-7-3-1-2-4-8-17)16-33-18-11-12-23-22(15-18)20-13-14-28-25-19-9-5-6-10-21(19)27(32)30(23)26(20)25/h5-6,9-15,17H,1-4,7-8,16H2,(H,29,31)
• InChIKey: OSWIATOBJQAHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-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-cycloheptyl-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: 164272699
• PubChem CID: 16406991

CALCULATED PROPERTIES

• Acid pKa: 15.053092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.085056
• LogD (pH = 7.4): 4.0878754
• Log P: 4.0879116
• Molar Refractivity: 124.8442 cm^3
• Polarizability: 52.05621 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