7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C23H18F3N3O — CID 11281280

IUPAC7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIInChI=1S/C23H18F3N3O/c1-13-8-20-21(11-18(13)23(24,25)26)29-22(30)12-19(28-20)17-5-3-4-15(10-17)16-6-7-27-14(2)9-16/h3-11H,12H2,1-2H3,(H,29,30)
InChIKeyZTMGYWMZJBHXBD-UHFFFAOYSA-N
MW409.41 g/mol
LogP5.85
Rot. Bonds2

About 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11281280) has the molecular formula C23H18F3N3O and a molecular weight of 409.41 g/mol. Its IUPAC name is 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11281280
Molecular FormulaC23H18F3N3O
Molecular Weight409.41 g/mol
Exact Mass409.14
IUPAC Name7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIInChI=1S/C23H18F3N3O/c1-13-8-20-21(11-18(13)23(24,25)26)29-22(30)12-19(28-20)17-5-3-4-15(10-17)16-6-7-27-14(2)9-16/h3-11H,12H2,1-2H3,(H,29,30)
InChIKeyZTMGYWMZJBHXBD-UHFFFAOYSA-N
XLogP5.85
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11281280) is 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1.
What is the InChIKey of 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is ZTMGYWMZJBHXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O/c1-13-8-20-21(11-18(13)23(24,25)26)29-22(30)12-19(28-20)17-5-3-4-15(10-17)16-6-7-27-14(2)9-16/h3-11H,12H2,1-2H3,(H,29,30).
What are the key properties of 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 409.41 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11281280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).