6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C22H19ClF4N2O — CID 45273296

IUPAC6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc(C(F)(F)F)cc1NC2c1c(F)cccc1Cl
InChIInChI=1S/C22H19ClF4N2O/c1-21(2)9-16-19(17(30)10-21)20(18-12(23)4-3-5-13(18)24)29-15-8-11(22(25,26)27)6-7-14(15)28-16/h3-8,20,28-29H,9-10H2,1-2H3
InChIKeyADQKSEQIPVZSDL-UHFFFAOYSA-N
MW438.85 g/mol
LogP6.72
Rot. Bonds1

About 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 45273296) has the molecular formula C22H19ClF4N2O and a molecular weight of 438.85 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID45273296
Molecular FormulaC22H19ClF4N2O
Molecular Weight438.85 g/mol
Exact Mass438.11
IUPAC Name6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc(C(F)(F)F)cc1NC2c1c(F)cccc1Cl
InChIInChI=1S/C22H19ClF4N2O/c1-21(2)9-16-19(17(30)10-21)20(18-12(23)4-3-5-13(18)24)29-15-8-11(22(25,26)27)6-7-14(15)28-16/h3-8,20,28-29H,9-10H2,1-2H3
InChIKeyADQKSEQIPVZSDL-UHFFFAOYSA-N
XLogP6.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.85
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
11-(3-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2882012
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
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
6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2856630
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
6-(4-chloro-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3128849
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
6-(4-Fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2885075
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
3-methyl-6-[2-(trifluoromethyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 44250209

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 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) is 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(F)(F)F)cc1NC2c1c(F)cccc1Cl.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ADQKSEQIPVZSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N2O/c1-21(2)9-16-19(17(30)10-21)20(18-12(23)4-3-5-13(18)24)29-15-8-11(22(25,26)27)6-7-14(15)28-16/h3-8,20,28-29H,9-10H2,1-2H3.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 438.85 g/mol, XLogP of 6.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 45273296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).