5-[(2-chloroprop-2-en-1-yl)oxy]-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-19-one

• ChemBase ID: 217160
• Molecular Formular: C21H13ClN2O2
• Molecular Mass: 360.79312
• Monoisotopic Mass: 360.06655535
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=C)Cl)ccn4)cccc3
• Canonical SMILES: ClC(=C)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C21H13ClN2O2/c1-12(22)11-26-13-6-7-18-17(10-13)15-8-9-23-19-14-4-2-3-5-16(14)21(25)24(18)20(15)19/h2-10H,1,11H2
• InChIKey: JVFDBMHVNJIXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloroprop-2-en-1-yl)oxy]-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-19-one
• IUPAC Traditional name: 5-[(2-chloroprop-2-en-1-yl)oxy]-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-19-one

Database IDs

• PubChem SID: 164273070
• PubChem CID: 8016557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.914485
• LogD (pH = 7.4): 3.917332
• Log P: 3.9173684
• Molar Refractivity: 100.3044 cm^3
• Polarizability: 42.110428 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds