(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).

Benzodiazepines

Organic compounds

Organoheterocyclic compounds

Benzodiazepines

Calculated Property

kind Value Source
logP 5.12 ALOGPS
logS -5.1 ALOGPS
Water Solubility 3.33e-03 g/l ALOGPS
logP 4.1 ChemAxon
IUPAC Name (10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7-tetraen-12-one ChemAxon
Traditional IUPAC Name (10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7-tetraen-12-one ChemAxon
Molecular Weight 445.338 ChemAxon
Monoisotopic Weight 444.100747994 ChemAxon
SMILES [H][C@]1(N(C(C)=O)C2=CC=CC(O)=C2NC2=C1C(=O)CC(C)(C)C2)C1=C(Cl)C=C(Cl)C=C1 ChemAxon
Molecular Formula C23H22Cl2N2O3 ChemAxon
InChI InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1 ChemAxon
InChIKey InChIKey=JJTPPGUNMJMPLY-QFIPXVFZSA-N ChemAxon
Polar Surface Area (PSA) 69.64 ChemAxon
Refractivity 120.12 ChemAxon
Polarizability 44.94 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 9.58 ChemAxon
pKa (strongest basic) -2 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Genome polyprotein : in HCV