6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C23H19Cl2F3N2O2 — CID 3839386

IUPAC6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2F3N2O2/c1-22(2)10-16-19(18(31)11-22)20(13-8-7-12(24)9-14(13)25)30(21(32)23(26,27)28)17-6-4-3-5-15(17)29-16/h3-9,20,29H,10-11H2,1-2H3
InChIKeyWDZAACISMSCNDH-UHFFFAOYSA-N
MW483.32 g/mol
LogP6.70
Rot. Bonds1

About 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3839386) has the molecular formula C23H19Cl2F3N2O2 and a molecular weight of 483.32 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3839386
Molecular FormulaC23H19Cl2F3N2O2
Molecular Weight483.32 g/mol
Exact Mass482.08
IUPAC Name6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2F3N2O2/c1-22(2)10-16-19(18(31)11-22)20(13-8-7-12(24)9-14(13)25)30(21(32)23(26,27)28)17-6-4-3-5-15(17)29-16/h3-9,20,29H,10-11H2,1-2H3
InChIKeyWDZAACISMSCNDH-UHFFFAOYSA-N
XLogP6.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.32
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-(4-chloro-3-fluorophenyl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2892090
11-(2-chlorophenyl)-3,3,8-trimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2876782
10-butanoyl-11-(4-fluorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3241756
6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3622597
3-chloro-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4078100
5-Butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 45267295
6-(2-chloro-6-fluorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 45269043
6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 45269049
6-(2-Chloro-6-fluorophenyl)-3,5,9,9-tetramethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 45270715
6-(2-Chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 45270716
6-(2-Chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 45272451
6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 45273296

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3839386) is 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)C2c1ccc(Cl)cc1Cl.
What is the InChIKey of 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is WDZAACISMSCNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O2/c1-22(2)10-16-19(18(31)11-22)20(13-8-7-12(24)9-14(13)25)30(21(32)23(26,27)28)17-6-4-3-5-15(17)29-16/h3-9,20,29H,10-11H2,1-2H3.
What are the key properties of 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 483.32 g/mol, XLogP of 6.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3839386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).