18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.

Chlorobenzenes

Organic compounds

Benzenoids

Benzene and substituted derivatives

Halobenzenes

Calculated Property

kind Value Source
logP 2.85 ALOGPS
logS -3.8 ALOGPS
Water Solubility 5.73e-02 g/l ALOGPS
logP 3.01 ChemAxon
IUPAC Name 7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0⁵,¹⁰]docosa-1(22),5(10),6,8,18,20-hexaen-3-one ChemAxon
Traditional IUPAC Name 7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0⁵,¹⁰]docosa-1(22),5(10),6,8,18,20-hexaen-3-one ChemAxon
Molecular Weight 348.784 ChemAxon
Monoisotopic Weight 348.098918137 ChemAxon
SMILES ClC1=CC2=C(OCCCCCOC3=CN=CC(NC(=O)N2)=N3)C=C1 ChemAxon
Molecular Formula C16H17ClN4O3 ChemAxon
InChI InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22) ChemAxon
InChIKey InChIKey=JRSWWYITYIOHOP-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 85.37 ChemAxon
Refractivity 92.24 ChemAxon
Polarizability 34.79 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.29 ChemAxon
pKa (strongest basic) -0.42 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Serine/threonine-protein kinase Chk1 : in Human