6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C24H26ClFN2O — CID 45270716

IUPAC6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1Cl
InChIInChI=1S/C24H26ClFN2O/c1-5-28-19-11-14(2)9-10-17(19)27-18-12-24(3,4)13-20(29)22(18)23(28)21-15(25)7-6-8-16(21)26/h6-11,23,27H,5,12-13H2,1-4H3
InChIKeyQJXUTBFXBJDVPC-UHFFFAOYSA-N
MW412.94 g/mol
LogP6.42
Rot. Bonds2

About 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 45270716) has the molecular formula C24H26ClFN2O and a molecular weight of 412.94 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID45270716
Molecular FormulaC24H26ClFN2O
Molecular Weight412.94 g/mol
Exact Mass412.17
IUPAC Name6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1Cl
InChIInChI=1S/C24H26ClFN2O/c1-5-28-19-11-14(2)9-10-17(19)27-18-12-24(3,4)13-20(29)22(18)23(28)21-15(25)7-6-8-16(21)26/h6-11,23,27H,5,12-13H2,1-4H3
InChIKeyQJXUTBFXBJDVPC-UHFFFAOYSA-N
XLogP6.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-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-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
6-(3-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882012
6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2892090
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
11-(2-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-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)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2879397
6-(4-chloro-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3128849
6-(2-chlorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2876782
11-(4-fluorophenyl)-8-methyl-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 45270716) is 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1Cl.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QJXUTBFXBJDVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O/c1-5-28-19-11-14(2)9-10-17(19)27-18-12-24(3,4)13-20(29)22(18)23(28)21-15(25)7-6-8-16(21)26/h6-11,23,27H,5,12-13H2,1-4H3.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 412.94 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-5-ethyl-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 45270716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).