5-[(2-chloroprop-2-en-1-yl)oxy]-16,17-dimethoxy-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: 217450
• Molecular Formular: C23H17ClN2O4
• Molecular Mass: 420.84508
• Monoisotopic Mass: 420.08768471
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=C)Cl)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=C)Cl
• InChI: InChI=1S/C23H17ClN2O4/c1-12(24)11-30-13-4-6-17-16(10-13)14-8-9-25-20-15-5-7-18(28-2)22(29-3)19(15)23(27)26(17)21(14)20/h4-10H,1,11H2,2-3H3
• InChIKey: XOFQQXMAHNZIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloroprop-2-en-1-yl)oxy]-16,17-dimethoxy-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]-16,17-dimethoxy-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: 164273360
• PubChem CID: 16407484

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5989325
• LogD (pH = 7.4): 3.6019866
• Log P: 3.6020257
• Molar Refractivity: 113.2308 cm^3
• Polarizability: 47.087906 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds